Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T31391 | Target Info | |||
| Target Name | Dipeptidyl peptidase 4 (DPP-4) | ||||
| Synonyms | Tcell activation antigen CD26; TP103; T-cell activation antigen CD26; Dipeptidyl peptidase IV; Dipeptidyl peptidase 4 soluble form; DPP-IV; DPP IV; DPP 4; CD26; Adenosine deaminase complexing protein-2; Adenosine deaminase complexing protein 2; ADCP2; ADCP-2; ADABP | ||||
| Target Type | Successful Target | ||||
| Gene Name | DPP4 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Alogliptin | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 | PDB:3G0B | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [1] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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| Ligand Name: Linagliptin | Ligand Info | |||||
| Structure Description | Crystal structure of complex of human DPP4 and inhibitor | PDB:2RGU | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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| Ligand Name: Anagliptin | Ligand Info | |||||
| Structure Description | Crystal Structure of human DPP-IV in complex with Anagliptin | PDB:3WQH | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [3] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SKK or .SKK2 or .SKK3 or :3SKK;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sitagliptin | Ligand Info | |||||
| Structure Description | HUMAN DIPEPTIDYL PEPTIDASE IV IN COMPLEX WITH A BETA AMINO ACID INHIBITOR | PDB:1X70 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [4] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .715 or .7152 or .7153 or :3715;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG125
3.174
GLU205
2.825
GLU206
2.704
VAL207
3.221
PHE208
4.269
SER209
3.095
PHE357
3.313
ARG358
2.978
TYR547
3.609
SER630
3.704
|
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| Ligand Name: SYR-472 | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with SYR-472 | PDB:5KBY | ||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | No | [5] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQNILVFNA81 EYGNSSVFLE91 NSTFDEFGHS 101 INDYSISPDG111 QFILLEYNYV121 KQWRHSYTAS131 YDIYDLNKRQ141 LITEERIPNN 151 TQWVTWSPVG161 HKLAYVWNND171 IYVKIEPNLP181 SYRITWTGKE191 DIIYNGITDW 201 VYEEEVFSAY211 SALWWSPNGT221 FLAYAQFNDT231 EVPLIEYSFY241 SDESLQYPKT 251 VRVPYPKAGA261 VNPTVKFFVV271 NTDSLSSVTN281 ATSIQITAPA291 SMLIGDHYLC 301 DVTWATQERI311 SLQWLRRIQN321 YSVMDICDYD331 ESSGRWNCLV341 ARQHIEMSTT 351 GWVGRFRPSE361 PHFTLDGNSF371 YKIISNEEGY381 RHICYFQIDK391 KDCTFITKGT 401 WEVIGIEALT411 SDYLYYISNE421 YKGMPGGRNL431 YKIQLSDYTK441 VTCLSCELNP 451 ERCQYYSVSF461 SKEAKYYQLR471 CSGPGLPLYT481 LHSSVNDKGL491 RVLEDNSALD 501 KMLQNVQMPS511 KKLDFIILNE521 TKFWYQMILP531 PHFDKSKKYP541 LLLDVYAGPC 551 SQKADTVFRL561 NWATYLASTE571 NIIVASFDGR581 GSGYQGDKIM591 HAINRRLGTF 601 EVEDQIEAAR611 QFSKMGFVDN621 KRIAIWGWSY631 GGYVTSMVLG641 SGSGVFKCGI 651 AVAPVSRWEY661 YDSVYTERYM671 GLPTPEDNLD681 HYRNSTVMSR691 AENFKQVEYL 701 LIHGTADDNV711 HFQQSAQISK721 ALVDVGVDFQ731 AMWYTDEDHG741 IASSTAHQHI 751 YTHMSHFIKQ761 CFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6RL or .6RL2 or .6RL3 or :36RL;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: PF-00734200 | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with inhibitor | PDB:3F8S | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [6] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PF2 or .PF22 or .PF23 or :3PF2;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Teneligliptin | Ligand Info | |||||
| Structure Description | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with MP-513 | PDB:3VJK | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [7] |
| PDB Sequence |
DSRKTYTLTD
47 YLKNTYRLKL57 YSLRWISDHE67 YLYKQENNIL77 VFNAEYGNSS87 VFLENSTFDE 97 FGHSINDYSI107 SPDGQFILLE117 YNYVKQWRHS127 YTASYDIYDL137 NKRQLITEER 147 IPNNTQWVTW157 SPVGHKLAYV167 WNNDIYVKIE177 PNLPSYRITW187 TGKEDIIYNG 197 ITDWVYEEEV207 FSAYSALWWS217 PNGTFLAYAQ227 FNDTEVPLIE237 YSFYSDESLQ 247 YPKTVRVPYP257 KAGAVNPTVK267 FFVVNTDSLS277 SVTNATSIQI287 TAPASMLIGD 297 HYLCDVTWAT307 QERISLQWLR317 RIQNYSVMDI327 CDYDESSGRW337 NCLVARQHIE 347 MSTTGWVGRF357 RPSEPHFTLD367 GNSFYKIISN377 EEGYRHICYF387 QIDKKDCTFI 397 TKGTWEVIGI407 EALTSDYLYY417 ISNEYKGMPG427 GRNLYKIQLS437 DYTKVTCLSC 447 ELNPERCQYY457 SVSFSKEAKY467 YQLRCSGPGL477 PLYTLHSSVN487 DKGLRVLEDN 497 SALDKMLQNV507 QMPSKKLDFI517 ILNETKFWYQ527 MILPPHFDKS537 KKYPLLLDVY 547 AGPCSQKADT557 VFRLNWATYL567 ASTENIIVAS577 FDGRGSGYQG587 DKIMHAINRR 597 LGTFEVEDQI607 EAARQFSKMG617 FVDNKRIAIW627 GWSYGGYVTS637 MVLGSGSGVF 647 KCGIAVAPVS657 RWEYYDSVYT667 ERYMGLPTPE677 DNLDHYRNST687 VMSRAENFKQ 697 VEYLLIHGTA707 DDNVHFQQSA717 QISKALVDVG727 VDFQAMWYTD737 EDHGIASSTA 747 HQHIYTHMSH757 FIKQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M51 or .M512 or .M513 or :3M51;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG125
3.636
GLU205
2.947
GLU206
2.920
VAL207
3.280
PHE208
4.003
SER209
3.635
PHE357
3.521
ARG358
3.522
TYR547
4.442
TYR585
4.194
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| Ligand Name: DA-1229 | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP4 in complex with inhibitor1 | PDB:5Y7K | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [8] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8VU or .8VU2 or .8VU3 or :38VU;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-biphenyl-2-ylmethanamine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DPP4 in complex with a benzimidazole derivative | PDB:3CCB | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [9] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQNILVFNAE82 YGNSSVFLEN92 STFDEFGHSI 102 NDYSISPDGQ112 FILLEYNYVK122 QWRHSYTASY132 DIYDLNKRQL142 ITEERIPNNT 152 QWVTWSPVGH162 KLAYVWNNDI172 YVKIEPNLPS182 YRITWTGKED192 IIYNGITDWV 202 YEEEVFSAYS212 ALWWSPNGTF222 LAYAQFNDTE232 VPLIEYSFYS242 DESLQYPKTV 252 RVPYPKAGAV262 NPTVKFFVVN272 TDSLSSVTNA282 TSIQITAPAS292 MLIGDHYLCD 302 VTWATQERIS312 LQWLRRIQNY322 SVMDICDYDE332 SSGRWNCLVA342 RQHIEMSTTG 352 WVGRFRPSEP362 HFTLDGNSFY372 KIISNEEGYR382 HICYFQIDKK392 DCTFITKGTW 402 EVIGIEALTS412 DYLYYISNEY422 KGMPGGRNLY432 KIQLSDYTKV442 TCLSCELNPE 452 RCQYYSVSFS462 KEAKYYQLRC472 SGPGLPLYTL482 HSSVNDKGLR492 VLEDNSALDK 502 MLQNVQMPSK512 KLDFIILNET522 KFWYQMILPP532 HFDKSKKYPL542 LLDVYAGPCS 552 QKADTVFRLN562 WATYLASTEN572 IIVASFDGRG582 SGYQGDKIMH592 AINRRLGTFE 602 VEDQIEAARQ612 FSKMGFVDNK622 RIAIWGWSYG632 GYVTSMVLGS642 GSGVFKCGIA 652 VAPVSRWEYY662 DSVYTERYMG672 LPTPEDNLDH682 YRNSTVMSRA692 ENFKQVEYLL 702 IHGTADDNVH712 FQQSAQISKA722 LVDVGVDFQA732 MWYTDEDHGI742 ASSTAHQHIY 752 THMSHFIKQC762 FSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2Y or .B2Y2 or .B2Y3 or :3B2Y;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:630 or .A:631 or .A:656 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Amino-3-Methyl-1-Pyrrolidin-1-Yl-Butan-1-One | Ligand Info | |||||
| Structure Description | Human Dipeptidyl Peptidase IV/CD26 in complex with an inhibitor | PDB:1N1M | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A3M or .A3M2 or .A3M3 or :3A3M;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Diisopropylphosphono Group | Ligand Info | |||||
| Structure Description | Human Dipeptidyl Peptidase IV/CD26 inhibited with Diisopropyl FluoroPhosphate | PDB:1TKR | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [11] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DFP or .DFP2 or .DFP3 or :3DFP;style chemicals stick;color identity;select .A:125 or .A:205 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s,3s)-3-Amino-4-[(3s)-3-Fluoropyrrolidin-1-Yl]-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-5-Ylcyclohexyl)butanamide | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | PDB:2QT9 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .524 or .5242 or .5243 or :3524;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase iv/cd26 in complex with a 4-aryl cyclohexylalanine inhibitor | PDB:2QTB | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [12] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .474 or .4742 or .4743 or :3474;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyethyl)-2-Methyl-5,6-Dihydro-7h-Pyrrolo[3,4-B]pyridin-7-One | Ligand Info | |||||
| Structure Description | Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | PDB:3SWW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [13] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXB or .KXB2 or .KXB3 or :3KXB;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740 or .A:741; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Sa-(+)-(6-(Aminomethyl)-5-(2,4-Dichlorophenyl)-7-Methylimidazo[1,2-A]pyrimidin-2-Yl)(Morpholino)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP-IV in complex with Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone | PDB:3NOX | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [14] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6A5 or .6A52 or .6A53 or :36A5;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Methyl [3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl-7-Oxo-5,7-Dihydro-6h-Pyrrolo[3,4-B]pyridin-6-Yl]acetate | Ligand Info | |||||
| Structure Description | Crystal structure of human dpp-iv in complex withsa-(+)- methyl2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl- 7-oxo-5h-pyrrolo[3,4-b]pyridin-6(7h)-yl)acetate | PDB:3Q0T | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LGE or .LGE2 or .LGE3 or :3LGE;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)-2-Methyl-5,6-Dihydro-7h-Pyrrolo[3,4-B]pyridin-7-One | Ligand Info | |||||
| Structure Description | Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | PDB:3SX4 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [13] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KXA or .KXA2 or .KXA3 or :3KXA;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[2-(2,4-Dichlorophenyl)-1-(Methylsulfonyl)-1h-Indol-3-Yl]methanamine | Ligand Info | |||||
| Structure Description | Cocrystal structure of dipeptidyl-peptidase 4 with an indole scaffold inhibitor | PDB:4PV7 | ||||
| Method | X-ray diffraction | Resolution | 3.24 Å | Mutation | No | [16] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CJP or .CJP2 or .CJP3 or :3CJP;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4s)-1-[6-(6-Methoxypyridin-3-Yl)pyrimidin-4-Yl]-4-(2,4,5-Trifluorophenyl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | dipepdyl peptidase IV in complex with inhibitor PZF | PDB:2QJR | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [17] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PZF or .PZF2 or .PZF3 or :3PZF;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[(3s,4s)-4-Amino-1-(6-Phenylpyrimidin-4-Yl)pyrrolidin-3-Yl]piperidin-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with inhibitor | PDB:3QBJ | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | Yes | [18] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PANTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LAETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXZ or .NXZ2 or .NXZ3 or :3NXZ;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[(3s)-3-Aminopiperidin-1-Yl]-5-Benzyl-4-Oxo-3-(Quinolin-4-Ylmethyl)-4,5-Dihydro-3h-Pyrrolo[3,2-D]pyrimidine-7-Carbonitrile | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR | PDB:4A5S | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [19] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLIDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLPA
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N7F or .N7F2 or .N7F3 or :3N7F;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:545 or .A:546 or .A:547 or .A:554 or .A:627 or .A:628 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
4.083
GLU205
2.734
GLU206
2.689
PHE357
4.191
ASP545
3.170
VAL546
3.092
TYR547
3.209
LYS554
3.756
TRP627
3.510
GLY628
3.681
TRP629
3.346
|
|||||
| Ligand Name: 1-(Cis-1-Phenyl-4-{[(2e)-3-Phenylprop-2-En-1-Yl]oxy}cyclohexyl)methanamine | Ligand Info | |||||
| Structure Description | DPP4 complexed with syn-7aa | PDB:4N8D | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [20] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLIDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KS or .2KS2 or .2KS3 or :32KS;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-Thiazolidin-3-Yl[(2s,4s)-4-{4-[2-(Trifluoromethyl)quinolin-4-Yl]piperazin-1-Yl}pyrrolidin-2-Yl]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #1 | PDB:3VJM | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [21] |
| PDB Sequence |
DSRKTYTLTD
47 YLKNTYRLKL57 YSLRWISDHE67 YLYKQENNIL77 VFNAEYGNSS87 VFLENSTFDE 97 FGHSINDYSI107 SPDGQFILLE117 YNYVKQWRHS127 YTASYDIYDL137 NKRQLITEER 147 IPNNTQWVTW157 SPVGHKLAYV167 WNNDIYVKIE177 PNLPSYRITW187 TGKEDIIYNG 197 ITDWVYEEEV207 FSAYSALWWS217 PNGTFLAYAQ227 FNDTEVPLIE237 YSFYSDESLQ 247 YPKTVRVPYP257 KAGAVNPTVK267 FFVVNTDSLS277 SVTNATSIQI287 TAPASMLIGD 297 HYLCDVTWAT307 QERISLQWLR317 RIQNYSVMDI327 CDYDESSGRW337 NCLVARQHIE 347 MSTTGWVGRF357 RPSEPHFTLD367 GNSFYKIISN377 EEGYRHICYF387 QIDKKDCTFI 397 TKGTWEVIGI407 EALTSDYLYY417 ISNEYKGMPG427 GRNLYKIQLS437 DYTKVTCLSC 447 ELNPERCQYY457 SVSFSKEAKY467 YQLRCSGPGL477 PLYTLHSSVN487 DKGLRVLEDN 497 SALDKMLQNV507 QMPSKKLDFI517 ILNETKFWYQ527 MILPPHFDKS537 KKYPLLLDVY 547 AGPCSQKADT557 VFRLNWATYL567 ASTENIIVAS577 FDGRGSGYQG587 DKIMHAINRR 597 LGTFEVEDQI607 EAARQFSKMG617 FVDNKRIAIW627 GWSYGGYVTS637 MVLGSGSGVF 647 KCGIAVAPVS657 RWEYYDSVYT667 ERYMGLPTPE677 DNLDHYRNST687 VMSRAENFKQ 697 VEYLLIHGTA707 DDNVHFQQSA717 QISKALVDVG727 VDFQAMWYTD737 EDHGIASSTA 747 HQHIYTHMSH757 FIKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W61 or .W612 or .W613 or :3W61;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[cis-4-(Aminomethyl)-4-(3-Chlorophenyl)cyclohexyl]piperidin-2-One | Ligand Info | |||||
| Structure Description | DPP4 complexed with compound 12a | PDB:4N8E | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [20] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLIDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2KV or .2KV2 or .2KV3 or :32KV;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2 | PDB:3G0D | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [1] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KNILVFNAEY83 GNSSVFLENS93 TFDEFGHSIN 103 DYSISPDGQF113 ILLEYNYVKQ123 WRHSYTASYD133 IYDLNKRQLI143 TEERIPNNTQ 153 WVTWSPVGHK163 LAYVWNNDIY173 VKIEPNLPSY183 RITWTGKEDI193 IYNGITDWVY 203 EEEVFSAYSA213 LWWSPNGTFL223 AYAQFNDTEV233 PLIEYSFYSD243 ESLQYPKTVR 253 VPYPKAGAVN263 PTVKFFVVNT273 DSLSSVTNAT283 SIQITAPASM293 LIGDHYLCDV 303 TWATQERISL313 QWLRRIQNYS323 VMDICDYDES333 SGRWNCLVAR343 QHIEMSTTGW 353 VGRFRPSEPH363 FTLDGNSFYK373 IISNEEGYRH383 ICYFQIDKKD393 CTFITKGTWE 403 VIGIEALTSD413 YLYYISNEYK423 GMPGGRNLYK433 IQLSDYTKVT443 CLSCELNPER 453 CQYYSVSFSK463 EAKYYQLRCS473 GPGLPLYTLH483 SSVNDKGLRV493 LEDNSALDKM 503 LQNVQMPSKK513 LDFIILNETK523 FWYQMILPPH533 FDKSKKYPLL543 LDVYAGPCSQ 553 KADTVFRLNW563 ATYLASTENI573 IVASFDGRGS583 GYQGDKIMHA593 INRRLGTFEV 603 EDQIEAARQF613 SKMGFVDNKR623 IAIWGWSYGG633 YVTSMVLGSG643 SGVFKCGIAV 653 APVSRWEYYD663 SVYTERYMGL673 PTPEDNLDHY683 RNSTVMSRAE693 NFKQVEYLLI 703 HGTADDNVHF713 QQSAQISKAL723 VDVGVDFQAM733 WYTDEDHGIA743 SSTAHQHIYT 753 HMSHFIKQCF763 SLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XIH or .XIH2 or .XIH3 or :3XIH;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:546 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2s,4s)-4-{4-[1-Phenyl-3-(Trifluoromethyl)-1h-Pyrazol-5-Yl]piperidin-1-Yl}pyrrolidin-2-Yl](1,3-Thiazolidin-3-Yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with a prolylthiazolidine inhibitor #2 | PDB:3VJL | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [7] |
| PDB Sequence |
DSRKTYTLTD
47 YLKNTYRLKL57 YSLRWISDHE67 YLYKQENNIL77 VFNAEYGNSS87 VFLENSTFDE 97 FGHSINDYSI107 SPDGQFILLE117 YNYVKQWRHS127 YTASYDIYDL137 NKRQLITEER 147 IPNNTQWVTW157 SPVGHKLAYV167 WNNDIYVKIE177 PNLPSYRITW187 TGKEDIIYNG 197 ITDWVYEEEV207 FSAYSALWWS217 PNGTFLAYAQ227 FNDTEVPLIE237 YSFYSDESLQ 247 YPKTVRVPYP257 KAGAVNPTVK267 FFVVNTDSLS277 SVTNATSIQI287 TAPASMLIGD 297 HYLCDVTWAT307 QERISLQWLR317 RIQNYSVMDI327 CDYDESSGRW337 NCLVARQHIE 347 MSTTGWVGRF357 RPSEPHFTLD367 GNSFYKIISN377 EEGYRHICYF387 QIDKKDCTFI 397 TKGTWEVIGI407 EALTSDYLYY417 ISNEYKGMPG427 GRNLYKIQLS437 DYTKVTCLSC 447 ELNPERCQYY457 SVSFSKEAKY467 YQLRCSGPGL477 PLYTLHSSVN487 DKGLRVLEDN 497 SALDKMLQNV507 QMPSKKLDFI517 ILNETKFWYQ527 MILPPHFDKS537 KKYPLLLDVY 547 AGPCSQKADT557 VFRLNWATYL567 ASTENIIVAS577 FDGRGSGYQG587 DKIMHAINRR 597 LGTFEVEDQI607 EAARQFSKMG617 FVDNKRIAIW627 GWSYGGYVTS637 MVLGSGSGVF 647 KCGIAVAPVS657 RWEYYDSVYT667 ERYMGLPTPE677 DNLDHYRNST687 VMSRAENFKQ 697 VEYLLIHGTA707 DDNVHFQQSA717 QISKALVDVG727 VDFQAMWYTD737 EDHGIASSTA 747 HQHIYTHMSH757 FIKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W94 or .W942 or .W943 or :3W94;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:356 or .A:357 or .A:358 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Bromo-6-Oxopyrimidin-1(6h)-Yl}methyl)benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3 | PDB:3G0G | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [1] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQNILVFNAE82 YGNSSVFLEN92 STFDEFGHSI 102 NDYSISPDGQ112 FILLEYNYVK122 QWRHSYTASY132 DIYDLNKRQL142 ITEERIPNNT 152 QWVTWSPVGH162 KLAYVWNNDI172 YVKIEPNLPS182 YRITWTGKED192 IIYNGITDWV 202 YEEEVFSAYS212 ALWWSPNGTF222 LAYAQFNDTE232 VPLIEYSFYS242 DESLQYPKTV 252 RVPYPKAGAV262 NPTVKFFVVN272 TDSLSSVTNA282 TSIQITAPAS292 MLIGDHYLCD 302 VTWATQERIS312 LQWLRRIQNY322 SVMDICDYDE332 SSGRWNCLVA342 RQHIEMSTTG 352 WVGRFRPSEP362 HFTLDGNSFY372 KIISNEEGYR382 HICYFQIDKK392 DCTFITKGTW 402 EVIGIEALTS412 DYLYYISNEY422 KGMPGGRNLY432 KIQLSDYTKV442 TCLSCELNPE 452 RCQYYSVSFS462 KEAKYYQLRC472 SGPGLPLYTL482 HSSVNDKGLR492 VLEDNSALDK 502 MLQNVQMPSK512 KLDFIILNET522 KFWYQMILPP532 HFDKSKKYPL542 LLDVYAGPCS 552 QKADTVFRLN562 WATYLASTEN572 IIVASFDGRG582 SGYQGDKIMH592 AINRRLGTFE 602 VEDQIEAARQ612 FSKMGFVDNK622 RIAIWGWSYG632 GYVTSMVLGS642 GSGVFKCGIA 652 VAPVSRWEYY662 DSVYTERYMG672 LPTPEDNLDH682 YRNSTVMSRA692 ENFKQVEYLL 702 IHGTADDNVH712 FQQSAQISKA722 LVDVGVDFQA732 MWYTDEDHGI742 ASSTAHQHIY 752 THMSHFIKQC762 FSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RUM or .RUM2 or .RUM3 or :3RUM;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 1 | PDB:3G0C | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [1] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KNILVFNAEY83 GNSSVFLENS93 TFDEFGHSIN 103 DYSISPDGQF113 ILLEYNYVKQ123 WRHSYTASYD133 IYDLNKRQLI143 TEERIPNNTQ 153 WVTWSPVGHK163 LAYVWNNDIY173 VKIEPNLPSY183 RITWTGKEDI193 IYNGITDWVY 203 EEEVFSAYSA213 LWWSPNGTFL223 AYAQFNDTEV233 PLIEYSFYSD243 ESLQYPKTVR 253 VPYPKAGAVN263 PTVKFFVVNT273 DSLSSVTNAT283 SIQITAPASM293 LIGDHYLCDV 303 TWATQERISL313 QWLRRIQNYS323 VMDICDYDES333 SGRWNCLVAR343 QHIEMSTTGW 353 VGRFRPSEPH363 FTLDGNSFYK373 IISNEEGYRH383 ICYFQIDKKD393 CTFITKGTWE 403 VIGIEALTSD413 YLYYISNEYK423 GMPGGRNLYK433 IQLSDYTKVT443 CLSCELNPER 453 CQYYSVSFSK463 EAKYYQLRCS473 GPGLPLYTLH483 SSVNDKGLRV493 LEDNSALDKM 503 LQNVQMPSKK513 LDFIILNETK523 FWYQMILPPH533 FDKSKKYPLL543 LDVYAGPCSQ 553 KADTVFRLNW563 ATYLASTENI573 IVASFDGRGS583 GYQGDKIMHA593 INRRLGTFEV 603 EDQIEAARQF613 SKMGFVDNKR623 IAIWGWSYGG633 YVTSMVLGSG643 SGVFKCGIAV 653 APVSRWEYYD663 SVYTERYMGL673 PTPEDNLDHY683 RNSTVMSRAE693 NFKQVEYLLI 703 HGTADDNVHF713 QQSAQISKAL723 VDVGVDFQAM733 WYTDEDHGIA743 SSTAHQHIYT 753 HMSHFIKQCF763 SLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RUF or .RUF2 or .RUF3 or :3RUF;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(Aminomethyl)-6-(2-Chlorophenyl)-1-Methyl-1h-Benzimidazole-5-Carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DPP4 in complex with a benzimidazole derivative | PDB:3CCC | ||||
| Method | X-ray diffraction | Resolution | 2.71 Å | Mutation | No | [9] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQNILVFNAE82 YGNSSVFLEN92 STFDEFGHSI 102 NDYSISPDGQ112 FILLEYNYVK122 QWRHSYTASY132 DIYDLNKRQL142 ITEERIPNNT 152 QWVTWSPVGH162 KLAYVWNNDI172 YVKIEPNLPS182 YRITWTGKED192 IIYNGITDWV 202 YEEEVFSAYS212 ALWWSPNGTF222 LAYAQFNDTE232 VPLIEYSFYS242 DESLQYPKTV 252 RVPYPKAGAV262 NPTVKFFVVN272 TDSLSSVTNA282 TSIQITAPAS292 MLIGDHYLCD 302 VTWATQERIS312 LQWLRRIQNY322 SVMDICDYDE332 SSGRWNCLVA342 RQHIEMSTTG 352 WVGRFRPSEP362 HFTLDGNSFY372 KIISNEEGYR382 HICYFQIDKK392 DCTFITKGTW 402 EVIGIEALTS412 DYLYYISNEY422 KGMPGGRNLY432 KIQLSDYTKV442 TCLSCELNPE 452 RCQYYSVSFS462 KEAKYYQLRC472 SGPGLPLYTL482 HSSVNDKGLR492 VLEDNSALDK 502 MLQNVQMPSK512 KLDFIILNET522 KFWYQMILPP532 HFDKSKKYPL542 LLDVYAGPCS 552 QKADTVFRLN562 WATYLASTEN572 IIVASFDGRG582 SGYQGDKIMH592 AINRRLGTFE 602 VEDQIEAARQ612 FSKMGFVDNK622 RIAIWGWSYG632 GYVTSMVLGS642 GSGVFKCGIA 652 VAPVSRWEYY662 DSVYTERYMG672 LPTPEDNLDH682 YRNSTVMSRA692 ENFKQVEYLL 702 IHGTADDNVH712 FQQSAQISKA722 LVDVGVDFQA732 MWYTDEDHGI742 ASSTAHQHIY 752 THMSHFIKQC762 FSLP
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7AC or .7AC2 or .7AC3 or :37AC;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[3-(Aminomethyl)-2-(2-Methylpropyl)-1-Oxo-4-Phenyl-1,2-Dihydroisoquinolin-6-Yl]oxy}acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DPP4 Bound to TAK-294 | PDB:3OPM | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [22] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LUI or .LUI2 or .LUI3 or :3LUI;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:546 or .A:547 or .A:554 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(Azaniumylmethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DPP4 Bound to TAK-986 | PDB:3O9V | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .10T or .10T2 or .10T3 or :310T;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[5-(Azaniumylmethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human DPP4 Bound to TAK-100 | PDB:3O95 | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [23] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .01T or .01T2 or .01T3 or :301T;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-Amino-6-(Aminomethyl)-5-(2-Bromophenyl)-1,3-Dimethylpyrido[2,3-D]pyrimidine-2,4(1h,3h)-Dione | Ligand Info | |||||
| Structure Description | Crystal Structure of human Dipeptidyl Peptidase IV in complex with a pyridopyrimidinedione analogue | PDB:4G1F | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [24] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQNILVFNAE82 YGNSSVFLEN92 STFDEFGHSI 102 NDYSISPDGQ112 FILLEYNYVK122 QWRHSYTASY132 DIYDLNKRQL142 ITEERIPNNT 152 QWVTWSPVGH162 KLAYVWNNDI172 YVKIEPNLPS182 YRITWTGKED192 IIYNGITDWV 202 YEEEVFSAYS212 ALWWSPNGTF222 LAYAQFNDTE232 VPLIEYSFYS242 DESLQYPKTV 252 RVPYPKAGAV262 NPTVKFFVVN272 TDSLSSVTNA282 TSIQITAPAS292 MLIGDHYLCD 302 VTWATQERIS312 LQWLRRIQNY322 SVMDICDYDE332 SSGRWNCLVA342 RQHIEMSTTG 352 WVGRFRPSEP362 HFTLDGNSFY372 KIISNEEGYR382 HICYFQIDKK392 DCTFITKGTW 402 EVIGIEALTS412 DYLYYISNEY422 KGMPGGRNLY432 KIQLSDYTKV442 TCLSCELNPE 452 RCQYYSVSFS462 KEAKYYQLRC472 SGPGLPLYTL482 HSSVNDKGLR492 VLEDNSALDK 502 MLQNVQMPSK512 KLDFIILNET522 KFWYQMILPP532 HFDKSKKYPL542 LLDVYAGPCS 552 QKADTVFRLN562 WATYLASTEN572 IIVASFDGRG582 SGYQGDKIMH592 AINRRLGTFE 602 VEDQIEAARQ612 FSKMGFVDNK622 RIAIWGWSYG632 GYVTSMVLGS642 GSGVFKCGIA 652 VAPVSRWEYY662 DSVYTERYMG672 LPTPEDNLDH682 YRNSTVMSRA692 ENFKQVEYLL 702 IHGTADDNVH712 FQQSAQISKA722 LVDVGVDFQA732 MWYTDEDHGI742 ASSTAHQHIY 752 THMSHFIKQC762 FSLP
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|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0WG or .0WG2 or .0WG3 or :30WG;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4s)-1-(3,4-Dimethoxyphenyl)-3-(3-Methylphenyl)piperidin-4-Amine | Ligand Info | |||||
| Structure Description | Human Dipeptidyl peptidase IV in complex with 1-(3,4-Dimethoxy-phenyl) -3-m-tolyl-piperidine-4-ylamine | PDB:2JID | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [25] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GVB or .GVB2 or .GVB3 or :3GVB;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{s},3~{r})-8,9-Dimethoxy-3-[2,4,5-Tris(Fluoranyl)phenyl]-2,3-Dihydro-1~{h}-Benzo[f]chromen-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of human DPP-IV in complex with HL1 | PDB:5J3J | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [26] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HL1 or .HL12 or .HL13 or :3HL1;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
3.262
GLU205
2.608
GLU206
2.872
VAL207
3.897
PHE208
4.901
SER209
3.131
PHE357
3.328
ARG358
3.210
TYR547
3.333
SER630
2.943
|
|||||
| Ligand Name: DPP-4 inhibitor 1 | Ligand Info | |||||
| Structure Description | Crystal Structure of human DPP-IV in complex with HL2 | PDB:5ZID | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [27] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFSLP
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9EL or .9EL2 or .9EL3 or :39EL;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]-3-methylbutanoic acid | Ligand Info | |||||
| Structure Description | A b-aminoacyl containing thiazolidine derivative and DPPIV complex | PDB:3Q8W | ||||
| Method | X-ray diffraction | Resolution | 3.64 Å | Mutation | No | [28] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AZV or .AZV2 or .AZV3 or :3AZV;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({2-[(3r)-3-Aminopiperidin-1-Yl]-4-Oxoquinazolin-3(4h)-Yl}methyl)benzonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP-4 | PDB:2ONC | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [29] |
| PDB Sequence |
AKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKNILVFNAE82 YGNSSVFLEN92 STFDEFGHSI 102 NDYSISPDGQ112 FILLEYNYVK122 QWRHSYTASY132 DIYDLNKRQL142 ITEERIPNNT 152 QWVTWSPVGH162 KLAYVWNNDI172 YVKIEPNLPS182 YRITWTGKED192 IIYNGITDWV 202 YEEEVFSAYS212 ALWWSPNGTF222 LAYAQFNDTE232 VPLIEYSFYS242 DESLQYPKTV 252 RVPYPKAGAV262 NPTVKFFVVN272 TDSLSSVTNA282 TSIQITAPAS292 MLIGDHYLCD 302 VTWATQERIS312 LQWLRRIQNY322 SVMDICDYDE332 SSGRWNCLVA342 RQHIEMSTTG 352 WVGRFRPSEP362 HFTLDGNSFY372 KIISNEEGYR382 HICYFQIDKK392 DCTFITKGTW 402 EVIGIEALTS412 DYLYYISNEY422 KGMPGGRNLY432 KIQLSDYTKV442 TCLSCELNPE 452 RCQYYSVSFS462 KEAKYYQLRC472 SGPGLPLYTL482 HSSVNDKGLR492 VLEDNSALDK 502 MLQNVQMPSK512 KLDFIILNET522 KFWYQMILPP532 HFDKSKKYPL542 LLDVYAGPCS 552 QKADTVFRLN562 WATYLASTEN572 IIVASFDGRG582 SGYQGDKIMH592 AINRRLGTFE 602 VEDQIEAARQ612 FSKMGFVDNK622 RIAIWGWSYG632 GYVTSMVLGS642 GSGVFKCGIA 652 VAPVSRWEYY662 DSVYTERYMG672 LPTPEDNLDH682 YRNSTVMSRA692 ENFKQVEYLL 702 IHGTADDNVH712 FQQSAQISKA722 LVDVGVDFQA732 MWYTDEDHGI742 ASSTAHQHIY 752 THMSHFIKQC762 FSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SY1 or .SY12 or .SY13 or :3SY1;style chemicals stick;color identity;select .A:123 or .A:124 or .A:125 or .A:191 or .A:192 or .A:205 or .A:206 or .A:238 or .A:240 or .A:250 or .A:251 or .A:252 or .A:253 or .A:254 or .A:255 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN123
3.333
TRP124
4.086
ARG125
3.467
GLU191
3.310
ASP192
2.549
GLU205
2.555
GLU206
3.385
TYR238
4.266
PHE240
3.705
LYS250
2.853
THR251
3.560
VAL252
3.549
ARG253
2.645
VAL254
3.703
|
|||||
| Ligand Name: (3r,4r)-4-(Pyrrolidin-1-Ylcarbonyl)-1-(Quinoxalin-2-Ylcarbonyl)pyrrolidin-3-Amine | Ligand Info | |||||
| Structure Description | Structure of DPPIV in complex with an inhibitor | PDB:2RIP | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [30] |
| PDB Sequence |
DSRKTYTLTD
47 YLKNTYRLKL57 YSLRWISDHE67 YLYKQENNIL77 VFNAEYGNSS87 VFLENSTFDE 97 FGHSINDYSI107 SPDGQFILLE117 YNYVKQWRHS127 YTASYDIYDL137 NKRQLITEER 147 IPNNTQWVTW157 SPVGHKLAYV167 WNNDIYVKIE177 PNLPSYRITW187 TGKEDIIYNG 197 ITDWVYEEEV207 FSAYSALWWS217 PNGTFLAYAQ227 FNDTEVPLIE237 YSFYSDESLQ 247 YPKTVRVPYP257 KAGAVNPTVK267 FFVVNTDSLS277 SVTNATSIQI287 TAPASMLIGD 297 HYLCDVTWAT307 QERISLQWLR317 RIQNYSVMDI327 CDYDESSGRW337 NCLVARQHIE 347 MSTTGWVGRF357 RPSEPHFTLD367 GNSFYKIISN377 EEGYRHICYF387 QIDKKDCTFI 397 TKGTWEVIGI407 EALTSDYLYY417 ISNEYKGMPG427 GRNLYKIQLS437 DYTKVTCLSC 447 ELNPERCQYY457 SVSFSKEAKY467 YQLRCSGPGL477 PLYTLHSSVN487 DKGLRVLEDN 497 SALDKMLQNV507 QMPSKKLDFI517 ILNETKFWYQ527 MILPPHFDKS537 KKYPLLLDVY 547 AGPCSQKADT557 VFRLNWATYL567 ASTENIIVAS577 FDGRGSGYQG587 DKIMHAINRR 597 LGTFEVEDQI607 EAARQFSKMG617 FVDNKRIAIW627 GWSYGGYVTS637 MVLGSGSGVF 647 KCGIAVAPVS657 RWEYYDSVYT667 ERYMGLPTPE677 DNLDHYRNST687 VMSRAENFKQ 697 VEYLLIHGTA707 DDNVHFQQSA717 QISKALVDVG727 VDFQAMWYTD737 EDHGIASSTA 747 HQHIYTHMSH757 FIKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .34Q or .34Q2 or .34Q3 or :334Q;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[2,1-b]purin-4-one | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with a ligand 34a | PDB:5T4B | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [31] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .75N or .75N2 or .75N3 or :375N;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:627 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740 or .A:741; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(3r)-3-Aminopiperidin-1-Yl]-3-(But-2-Yn-1-Yl)-6-[(4-Methylquinazolin-2-Yl)methyl]-6,7,8,9-Tetrahydropyrimido[2,1-B]purin-4(3h)-One | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with ligand 19a | PDB:5T4E | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [31] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .75L or .75L2 or .75L3 or :375L;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:554 or .A:627 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:752; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]-1-[(2S)-2-methanimidoylpyrrolidin-1-yl]ethanone | Ligand Info | |||||
| Structure Description | The structure of DPP4 in complex with Vildagliptin | PDB:6B1E | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [32] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LF7 or .LF72 or .LF73 or :3LF7;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2r,3s,5r)-5-[2-(Methylsulfonyl)-2,6-Dihydropyrrolo[3,4-C]pyrazol-5(4h)-Yl]-2-(2,4,5-Trifluorophenyl)tetrahydro-2h-Pyran-3-Amine | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with the long-acting inhibitor Omarigliptin (MK-3102) | PDB:4PNZ | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [33] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VH or .2VH2 or .2VH3 or :32VH;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[2,1-b]purin-5-yl]methyl]benzonitrile | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with ligand 34p | PDB:5T4F | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .75M or .75M2 or .75M3 or :375M;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:741 or .A:752; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Methyl-6,9-Dioxo-5,6,7,9-Tetrahydro-1h-Imidazo[1,2-A]purin-1-Yl}methyl)-4-Fluorobenzonitrile | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor | PDB:5I7U | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [34] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6AJ or .6AJ2 or .6AJ3 or :36AJ;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:546 or .A:547 or .A:554 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r,3s,5r)-2-(2,5-Difluorophenyl)-5-(7h-Pyrrolo[3',4':3,4]pyrazolo[1,5-A]pyrimidin-8(9h)-Yl)oxan-3-Amine | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor | PDB:5ISM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [35] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6DG or .6DG2 or .6DG3 or :36DG;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (7r,8r)-8-(2,4,5-Trifluorophenyl)-6,7,8,9-Tetrahydroimidazo[1,2-A:4,5-C']dipyridin-7-Amine | Ligand Info | |||||
| Structure Description | The structure of DPP-4 in complex with piperidine fused imidazopyridine 34 | PDB:3HAC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [36] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .361 or .3612 or .3613 or :3361;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4'-[(1r)-1-Amino-2-(2,5-Difluorophenyl)ethyl]biphenyl-3-Carboxamide | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with a novel inhibitor | PDB:3D4L | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [37] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .605 or .6052 or .6053 or :3605;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-({4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-1,4-Diazepan-1-Yl}carbonyl)benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure Analysis of DPPIV Inhibitor | PDB:3EIO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [38] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AJH or .AJH2 or .AJH3 or :3AJH;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:356 or .A:357 or .A:547 or .A:551 or .A:585 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
3.165
GLU205
2.740
GLU206
2.882
SER209
4.085
ARG356
3.465
PHE357
3.083
TYR547
3.578
CYS551
4.990
TYR585
2.599
SER630
2.728
|
|||||
| Ligand Name: (2s,3s)-3-{3-[2-Chloro-4-(Methylsulfonyl)phenyl]-1,2,4-Oxadiazol-5-Yl}-1-Cyclopentylidene-4-Cyclopropyl-1-Fluorobutan-2-Amine | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with a fluoroolefin inhibitor | PDB:3C45 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [39] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .317 or .3172 or .3173 or :3317;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:550 or .A:551 or .A:552 or .A:553 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
3.335
GLU205
2.753
GLU206
2.799
SER209
3.748
PHE357
3.408
TYR547
3.300
PRO550
3.743
CYS551
3.864
SER552
3.477
GLN553
3.592
LYS554
3.298
|
|||||
| Ligand Name: (2r,3r)-7-(Methylsulfonyl)-3-(2,4,5-Trifluorophenyl)-1,2,3,4-Tetrahydropyrido[1,2-A]benzimidazol-2-Amine | Ligand Info | |||||
| Structure Description | The structure of DPP4 in complex with piperidine fused benzimidazole 25 | PDB:3HAB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [36] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .677 or .6772 or .6773 or :3677;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3r)-3-{[2-(4-Fluorophenyl)-2-Oxoethyl]amino}butyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP-IV complexed with Lilly aryl ketone inhibitor | PDB:2OGZ | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [40] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U1N or .U1N2 or .U1N3 or :3U1N;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:632 or .A:634 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | PDB:2IIV | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [41] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .565 or .5652 or .5653 or :3565;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1S,2R,5S)-5-[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-A]pyrazin-7(8H)-YL]-2-(2,4,5-trifluorophenyl)cyclohexanamine | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with a cyclohexalamine inhibitor | PDB:2P8S | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [42] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .417 or .4172 or .4173 or :3417;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(Aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine | PDB:1RWQ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [43] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5AP or .5AP2 or .5AP3 or :35AP;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-4-[(8r)-8-Methyl-2-(Trifluoromethyl)-5,6-Dihydro[1,2,4]triazolo[1,5-A]pyrazin-7(8h)-Yl]-4-Oxo-1-(2,4,5-Trifluorophenyl)butan-2-Amine | Ligand Info | |||||
| Structure Description | Human Dipeptidyl Peptidase IV in complex with a Triazolopiperazine-based beta amino acid Inhibitor | PDB:2QOE | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [44] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .448 or .4482 or .4483 or :3448;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:356 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with a flouroolefin inhibitor | PDB:3C43 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [39] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .315 or .3152 or .3153 or :3315;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:550 or .A:551 or .A:552 or .A:553 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
3.119
GLU205
2.834
GLU206
2.889
SER209
4.437
PHE357
3.272
TYR547
3.280
PRO550
4.329
CYS551
4.242
SER552
3.448
GLN553
3.418
LYS554
3.549
|
|||||
| Ligand Name: (2S,3S)-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine | Ligand Info | |||||
| Structure Description | The structure of DPP4 in complex with an oxadiazole inhibitor | PDB:2HHA | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [45] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3TP or .3TP2 or .3TP3 or :33TP;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:551 or .A:552 or .A:553 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S})-2-azanyl-1-[(1~{S},3~{S},5~{S})-3-(iminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(5~{R},7~{S})-3-oxidanyl-1-adamantyl]ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118 | PDB:3BJM | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [46] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJM or .BJM2 or .BJM3 or :3BJM;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl-5-Oxo-5,7-Dihydro-6h-Pyrrolo[3,4-B]pyridin-6-Yl]-N,N-Dimethylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | PDB:4JH0 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [47] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1MD or .1MD2 or .1MD3 or :31MD;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase 4 in complex with a diazepan-2-one inhibitor | PDB:2IIT | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [41] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .872 or .8722 or .8723 or :3872;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-4-(2-Benzoyl-1,2-Diazepan-1-Yl)-4-Oxo-1-(2,4,5-Trifluorophenyl)butan-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure Of Human Dipeptidyl Peptidase IV (DPPIV) Complex With Cyclic Hydrazine Derivatives | PDB:2OLE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [48] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KR2 or .KR22 or .KR23 or :3KR2;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV/CD26 in complex with an inhibitor | PDB:2FJP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [49] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S14 or .S142 or .S143 or :3S14;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Carmegliptin | Ligand Info | |||||
| Structure Description | human DPP-IV with carmegliptin (S)-1-((2S,3S,11bS)-2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-4-fluoromethyl-pyrrolidin-2-one | PDB:3KWF | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [50] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B1Q or .B1Q2 or .B1Q3 or :3B1Q;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide | Ligand Info | |||||
| Structure Description | Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor | PDB:2OPH | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [51] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .277 or .2772 or .2773 or :3277;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyethyl)-2-Methyl-6,7-Dihydro-5h-Pyrrolo[3,4-B]pyridin-5-One | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP-IV in complex with BMS-744891 | PDB:4LKO | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [47] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1WH or .1WH2 or .1WH3 or :31WH;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one | Ligand Info | |||||
| Structure Description | X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor | PDB:2AJL | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [52] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQENNILVFN80 AEYGNSSVFL90 ENSTFDEFGH 100 SINDYSISPD110 GQFILLEYNY120 VKQWRHSYTA130 SYDIYDLNKR140 QLITEERIPN 150 NTQWVTWSPV160 GHKLAYVWNN170 DIYVKIEPNL180 PSYRITWTGK190 EDIIYNGITD 200 WVYEEEVFSA210 YSALWWSPNG220 TFLAYAQFND230 TEVPLIEYSF240 YSDESLQYPK 250 TVRVPYPKAG260 AVNPTVKFFV270 VNTDSLSSVT280 NATSIQITAP290 ASMLIGDHYL 300 CDVTWATQER310 ISLQWLRRIQ320 NYSVMDICDY330 DESSGRWNCL340 VARQHIEMST 350 TGWVGRFRPS360 EPHFTLDGNS370 FYKIISNEEG380 YRHICYFQID390 KKDCTFITKG 400 TWEVIGIEAL410 TSDYLYYISN420 EYKGMPGGRN430 LYKIQLSDYT440 KVTCLSCELN 450 PERCQYYSVS460 FSKEAKYYQL470 RCSGPGLPLY480 TLHSSVNDKG490 LRVLEDNSAL 500 DKMLQNVQMP510 SKKLDFIILN520 ETKFWYQMIL530 PPHFDKSKKY540 PLLLDVYAGP 550 CSQKADTVFR560 LNWATYLAST570 ENIIVASFDG580 RGSGYQGDKI590 MHAINRRLGT 600 FEVEDQIEAA610 RQFSKMGFVD620 NKRIAIWGWS630 YGGYVTSMVL640 GSGSGVFKCG 650 IAVAPVSRWE660 YYDSVYTERY670 MGLPTPEDNL680 DHYRNSTVMS690 RAENFKQVEY 700 LLIHGTADDN710 VHFQQSAQIS720 KALVDVGVDF730 QAMWYTDEDH740 GIASSTAHQH 750 IYTHMSHFIK760 QCFSLP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JNH or .JNH2 or .JNH3 or :3JNH;style chemicals stick;color identity;select .I:125 or .I:205 or .I:206 or .I:207 or .I:208 or .I:209 or .I:357 or .I:358 or .I:547 or .I:629 or .I:630 or .I:631 or .I:656 or .I:659 or .I:662 or .I:666 or .I:710 or .I:711 or .I:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP4 in complex with inhibitor2 | PDB:5Y7J | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [8] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8OL or .8OL2 or .8OL3 or :38OL;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-({2-[(3r)-3-Aminopiperidin-1-Yl]-3-(But-2-Yn-1-Yl)-4-Oxo-3,4-Dihydro-5h-Imidazo[2,1-B]purin-5-Yl}methyl)benzonitrile | Ligand Info | |||||
| Structure Description | Human DPP4 in complex with ligand 34n | PDB:5T4H | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | No | [31] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .75J or .75J2 or .75J3 or :375J;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:545 or .A:546 or .A:547 or .A:554 or .A:629 or .A:630 or .A:631 or .A:632 or .A:656 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-({(2S)-1-[(3R)-3-Amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-YL}methyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure Of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor | PDB:2BUB | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [53] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FPB or .FPB2 or .FPB3 or :3FPB;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-({(2s)-1-[(3r)-3-Amino-4-(3-Chlorophenyl)butanoyl]pyrrolidin-2-Yl}methyl)-3-(Methylsulfonyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with a Reversed Amide Inhibitor | PDB:3H0C | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [54] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PS4 or .PS42 or .PS43 or :3PS4;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:548 or .A:551 or .A:552 or .A:553 or .A:554 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
4.001
GLU205
2.715
GLU206
2.901
SER209
3.225
PHE357
3.588
TYR547
3.257
ALA548
4.835
CYS551
4.684
SER552
3.488
GLN553
2.989
LYS554
3.530
|
|||||
| Ligand Name: (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | PDB:3OC0 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [50] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B2Q or .B2Q2 or .B2Q3 or :3B2Q;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human DPP-IV with (2S,3S,11bS)-3-(3-Fluoromethyl-phenyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine | PDB:3KWJ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [55] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .23Q or .23Q2 or .23Q3 or :323Q;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-4-(3-amino-4-(2,4,5-trifluorophenyl)butanoyl)piperazin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human DPP4 in complex with inhibitor3 | PDB:5Y7H | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [8] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQENNILVFN80 AEYGNSSVFL90 ENSTFDEFGH 100 SINDYSISPD110 GQFILLEYNY120 VKQWRHSYTA130 SYDIYDLNKR140 QLITEERIPN 150 NTQWVTWSPV160 GHKLAYVWNN170 DIYVKIEPNL180 PSYRITWTGK190 EDIIYNGITD 200 WVYEEEVFSA210 YSALWWSPNG220 TFLAYAQFND230 TEVPLIEYSF240 YSDESLQYPK 250 TVRVPYPKAG260 AVNPTVKFFV270 VNTDSLSSVT280 NATSIQITAP290 ASMLIGDHYL 300 CDVTWATQER310 ISLQWLRRIQ320 NYSVMDICDY330 DESSGRWNCL340 VARQHIEMST 350 TGWVGRFRPS360 EPHFTLDGNS370 FYKIISNEEG380 YRHICYFQID390 KKDCTFITKG 400 TWEVIGIEAL410 TSDYLYYISN420 EYKGMPGGRN430 LYKIQLSDYT440 KVTCLSCELN 450 PERCQYYSVS460 FSKEAKYYQL470 RCSGPGLPLY480 TLHSSVNDKG490 LRVLEDNSAL 500 DKMLQNVQMP510 SKKLDFIILN520 ETKFWYQMIL530 PPHFDKSKKY540 PLLLDVYAGP 550 CSQKADTVFR560 LNWATYLAST570 ENIIVASFDG580 RGSGYQGDKI590 MHAINRRLGT 600 FEVEDQIEAA610 RQFSKMGFVD620 NKRIAIWGWS630 YGGYVTSMVL640 GSGSGVFKCG 650 IAVAPVSRWE660 YYDSVYTERY670 MGLPTPEDNL680 DHYRNSTVMS690 RAENFKQVEY 700 LLIHGTADDN710 VHFQQSAQIS720 KALVDVGVDF730 QAMWYTDEDH740 GIASSTAHQH 750 IYTHMSHFIK760 QCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8O3 or .8O32 or .8O33 or :38O3;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:207 or .A:209 or .A:357 or .A:358 or .A:547 or .A:554 or .A:629 or .A:630 or .A:631 or .A:654 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
2.623
HIS126
3.196
GLU205
2.640
GLU206
2.720
VAL207
4.386
SER209
2.783
PHE357
2.769
ARG358
5.000
TYR547
3.169
LYS554
3.968
TRP629
3.111
|
|||||
| Ligand Name: N-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butyl]-3'-(Trifluoromethyl)biphenyl-4-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of DPP-IV with Compound C5 | PDB:4DTC | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [56] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D5C or .D5C2 or .D5C3 or :3D5C;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:359 or .A:360 or .A:361 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG125
3.153
GLU205
3.112
GLU206
2.725
VAL207
3.744
PHE208
4.056
SER209
3.775
PHE357
3.215
ARG358
2.794
PRO359
3.339
SER360
3.694
GLU361
3.543
TYR547
3.459
|
|||||
| Ligand Name: 2-[(2-{(2s,4s)-2-[(R)-(5-Tert-Butyl-1,3,4-Oxadiazol-2-Yl)(Hydroxy)methyl]-4-Fluoropyrrolidin-1-Yl}-2-Oxoethyl)amino]-2-Methylpropan-1-Ol | Ligand Info | |||||
| Structure Description | complex structure of dipeptidyl peptidase IV and a oxadiazolyl ketone | PDB:2QKY | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [57] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .13Z or .13Z2 or .13Z3 or :313Z;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2r)-4-[4-(3-Methylphenyl)-1h-1,2,3-Triazol-1-Yl]-1-(2,4,5-Trifluorophenyl)butan-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of DPP-IV with Compound C2 | PDB:4DSZ | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [58] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQENNILVFN80 AEYGNSSVFL90 ENSTFDEFGH 100 SINDYSISPD110 GQFILLEYNY120 VKQWRHSYTA130 SYDIYDLNKR140 QLITEERIPN 150 NTQWVTWSPV160 GHKLAYVWNN170 DIYVKIEPNL180 PSYRITWTGK190 EDIIYNGITD 200 WVYEEEVFSA210 YSALWWSPNG220 TFLAYAQFND230 TEVPLIEYSF240 YSDESLQYPK 250 TVRVPYPKAG260 AVNPTVKFFV270 VNTDSLSSVT280 NATSIQITAP290 ASMLIGDHYL 300 CDVTWATQER310 ISLQWLRRIQ320 NYSVMDICDY330 DESSGRWNCL340 VARQHIEMST 350 TGWVGRFRPS360 EPHFTLDGNS370 FYKIISNEEG380 YRHICYFQID390 KKDCTFITKG 400 TWEVIGIEAL410 TSDYLYYISN420 EYKGMPGGRN430 LYKIQLSDYT440 KVTCLSCELN 450 PERCQYYSVS460 FSKEAKYYQL470 RCSGPGLPLY480 TLHSSVNDKG490 LRVLEDNSAL 500 DKMLQNVQMP510 SKKLDFIILN520 ETKFWYQMIL530 PPHFDKSKKY540 PLLLDVYAGP 550 CSQKADTVFR560 LNWATYLAST570 ENIIVASFDG580 RGSGYQGDKI590 MHAINRRLGT 600 FEVEDQIEAA610 RQFSKMGFVD620 NKRIAIWGWS630 YGGYVTSMVL640 GSGSGVFKCG 650 IAVAPVSRWE660 YYDSVYTERY670 MGLPTPEDNL680 DHYRNSTVMS690 RAENFKQVEY 700 LLIHGTADDN710 VHFQQSAQIS720 KALVDVGVDF730 QAMWYTDEDH740 GIASSTAHQH 750 IYTHMSHFIK760 QCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DC3 or .DC32 or .DC33 or :3DC3;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butyl]-6-(Trifluoromethyl)-3,4-Dihydropyrrolo[1,2-A]pyrazine-2(1h)-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of DPP-IV with Compound C3 | PDB:4J3J | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [59] |
| PDB Sequence |
RKTYTLTDYL
49 KNTYRLKLYS59 LRWISDHEYL69 YKQENNILVF79 NAEYGNSSVF89 LENSTFDEFG 99 HSINDYSISP109 DGQFILLEYN119 YVKQWRHSYT129 ASYDIYDLNK139 RQLITEERIP 149 NNTQWVTWSP159 VGHKLAYVWN169 NDIYVKIEPN179 LPSYRITWTG189 KEDIIYNGIT 199 DWVYEEEVFS209 AYSALWWSPN219 GTFLAYAQFN229 DTEVPLIEYS239 FYSDESLQYP 249 KTVRVPYPKA259 GAVNPTVKFF269 VVNTDSLSSV279 TNATSIQITA289 PASMLIGDHY 299 LCDVTWATQE309 RISLQWLRRI319 QNYSVMDICD329 YDESSGRWNC339 LVARQHIEMS 349 TTGWVGRFRP359 SEPHFTLDGN369 SFYKIISNEE379 GYRHICYFQI389 DKKDCTFITK 399 GTWEVIGIEA409 LTSDYLYYIS419 NEYKGMPGGR429 NLYKIQLSDY439 TKVTCLSCEL 449 NPERCQYYSV459 SFSKEAKYYQ469 LRCSGPGLPL479 YTLHSSVNDK489 GLRVLEDNSA 499 LDKMLQNVQM509 PSKKLDFIIL519 NETKFWYQMI529 LPPHFDKSKK539 YPLLLDVYAG 549 PCSQKADTVF559 RLNWATYLAS569 TENIIVASFD579 GRGSGYQGDK589 IMHAINRRLG 599 TFEVEDQIEA609 ARQFSKMGFV619 DNKRIAIWGW629 SYGGYVTSMV639 LGSGSGVFKC 649 GIAVAPVSRW659 EYYDSVYTER669 YMGLPTPEDN679 LDHYRNSTVM689 SRAENFKQVE 699 YLLIHGTADD709 NVHFQQSAQI719 SKALVDVGVD729 FQAMWYTDED739 HGIASSTAHQ 749 HIYTHMSHFI759 KQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D3C or .D3C2 or .D3C3 or :3D3C;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:356 or .A:357 or .A:358 or .A:547 or .A:551 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[({[(2r)-2-Amino-3-(2,4,5-Trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal Structure of DPP-IV with Compound C1 | PDB:4DSA | ||||
| Method | X-ray diffraction | Resolution | 3.25 Å | Mutation | No | [60] |
| PDB Sequence |
KTYTLTDYLK
50 NTYRLKLYSL60 RWISDHEYLY70 KQENNILVFN80 AEYGNSSVFL90 ENSTFDEFGH 100 SINDYSISPD110 GQFILLEYNY120 VKQWRHSYTA130 SYDIYDLNKR140 QLITEERIPN 150 NTQWVTWSPV160 GHKLAYVWNN170 DIYVKIEPNL180 PSYRITWTGK190 EDIIYNGITD 200 WVYEEEVFSA210 YSALWWSPNG220 TFLAYAQFND230 TEVPLIEYSF240 YSDESLQYPK 250 TVRVPYPKAG260 AVNPTVKFFV270 VNTDSLSSVT280 NATSIQITAP290 ASMLIGDHYL 300 CDVTWATQER310 ISLQWLRRIQ320 NYSVMDICDY330 DESSGRWNCL340 VARQHIEMST 350 TGWVGRFRPS360 EPHFTLDGNS370 FYKIISNEEG380 YRHICYFQID390 KKDCTFITKG 400 TWEVIGIEAL410 TSDYLYYISN420 EYKGMPGGRN430 LYKIQLSDYT440 KVTCLSCELN 450 PERCQYYSVS460 FSKEAKYYQL470 RCSGPGLPLY480 TLHSSVNDKG490 LRVLEDNSAL 500 DKMLQNVQMP510 SKKLDFIILN520 ETKFWYQMIL530 PPHFDKSKKY540 PLLLDVYAGP 550 CSQKADTVFR560 LNWATYLAST570 ENIIVASFDG580 RGSGYQGDKI590 MHAINRRLGT 600 FEVEDQIEAA610 RQFSKMGFVD620 NKRIAIWGWS630 YGGYVTSMVL640 GSGSGVFKCG 650 IAVAPVSRWE660 YYDSVYTERY670 MGLPTPEDNL680 DHYRNSTVMS690 RAENFKQVEY 700 LLIHGTADDN710 VHFQQSAQIS720 KALVDVGVDF730 QAMWYTDEDH740 GIASSTAHQH 750 IYTHMSHFIK760 QCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D1C or .D1C2 or .D1C3 or :3D1C;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:585 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{[(2R,5S)-5-{[(2S)-2-(Aminomethyl)pyrrolidin-1-YL]carbonyl}pyrrolidin-2-YL]methoxy}-4-chlorobenzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ag | PDB:2G5T | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [61] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACF or .ACF2 or .ACF3 or :3ACF;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[(2R,5S)-5-{[(2S)-2-(Aminomethyl)pyrrolidin-1-YL]carbonyl}pyrrolidin-2-YL]methoxy}-3-tert-butylbenzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human dipeptidyl peptidase IV (DPPIV) complexed with cyanopyrrolidine (C5-pro-pro) inhibitor 21ac | PDB:2G5P | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [61] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADF or .ADF2 or .ADF3 or :3ADF;style chemicals stick;color identity;select .A:125 or .A:126 or .A:205 or .A:206 or .A:209 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3r,4r)-1-{6-[3-(Methylsulfonyl)phenyl]pyrimidin-4-Yl}-4-(2,4,5-Trifluorophenyl)piperidin-3-Amine | Ligand Info | |||||
| Structure Description | Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine | PDB:2OQV | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [62] |
| PDB Sequence |
SRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MA9 or .MA92 or .MA93 or :3MA9;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:207 or .A:208 or .A:209 or .A:357 or .A:358 or .A:547 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:666 or .A:669 or .A:710 or .A:711 or .A:740; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | The structure of DPP4 in complex with Vildagliptin Analog | PDB:6B1O | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [32] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C8S or .C8S2 or .C8S3 or :3C8S;style chemicals stick;color identity;select .A:125 or .A:205 or .A:206 or .A:357 or .A:547 or .A:629 or .A:630 or .A:631 or .A:656 or .A:659 or .A:662 or .A:663 or .A:666 or .A:710 or .A:711 or .A:740; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and synthesis of pyrimidinone and pyrimidinedione inhibitors of dipeptidyl peptidase IV. J Med Chem. 2011 Jan 27;54(2):510-24. | ||||
| REF 2 | 8-(3-(R)-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydropurine-2,6-dione (BI 1356), a highly potent, sele... J Med Chem. 2007 Dec 27;50(26):6450-3. | ||||
| REF 3 | Anagliptin, a potent dipeptidyl peptidase IV inhibitor: its single-crystal structure and enzyme interactions. J Enzyme Inhib Med Chem. 2015 Dec;30(6):981-8. | ||||
| REF 4 | (2R)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine: a potent, orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. J Med Chem. 2005 Jan 13;48(1):141-51. | ||||
| REF 5 | Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism. PLoS One. 2016 Jun 21;11(6):e0157509. | ||||
| REF 6 | (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: a potent, selective, orally active dipepti... Bioorg Med Chem Lett. 2009 Apr 1;19(7):1991-5. | ||||
| REF 7 | Discovery and preclinical profile of teneligliptin (3-[(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl]thiazolidine): a highly potent, selective, long-lasting and orally active dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg Med Chem. 2012 Oct 1;20(19):5705-19. | ||||
| REF 8 | Unique binding mode of Evogliptin with human dipeptidyl peptidase IV. Biochem Biophys Res Commun. 2017 Dec 16;494(3-4):452-459. | ||||
| REF 9 | Structure-based design and synthesis of benzimidazole derivatives as dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2362-7. | ||||
| REF 10 | Crystal structure of human dipeptidyl peptidase IV/CD26 in complex with a substrate analog. Nat Struct Biol. 2003 Jan;10(1):19-25. | ||||
| REF 11 | Tyrosine 547 constitutes an essential part of the catalytic mechanism of dipeptidyl peptidase IV. J Biol Chem. 2004 Aug 13;279(33):34691-7. | ||||
| REF 12 | 4-arylcyclohexylalanine analogs as potent, selective, and orally active inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5806-11. | ||||
| REF 13 | 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg Med Chem Lett. 2011 Nov 15;21(22):6646-51. | ||||
| REF 14 | Discovery of 6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamides as potent, selective dipeptidyl peptidase-4 (DPP4) inhibitors. J Med Chem. 2010 Aug 12;53(15):5620-8. | ||||
| REF 15 | Discovery of 7-oxo-pyrrolopyridines as potent and selective inhibitors of dpp4 | ||||
| REF 16 | Discovery of dipeptidyl peptidase IV (DPP4) inhibitors based on a novel indole scaffold. doi:10.1016/j.cclet.2014.03.047. | ||||
| REF 17 | (3R,4S)-4-(2,4,5-Trifluorophenyl)-pyrrolidin-3-ylamine inhibitors of dipeptidyl peptidase IV: synthesis, in vitro, in vivo, and X-ray crystallographic characterization. Bioorg Med Chem Lett. 2007 Oct 15;17(20):5638-42. | ||||
| REF 18 | Crystal structure of dipeptidyl peptidase IV in complex with inhibitor | ||||
| REF 19 | Novel heterocyclic DPP-4 inhibitors for the treatment of type 2 diabetes. Bioorg Med Chem Lett. 2012 Feb 1;22(3):1464-8. | ||||
| REF 20 | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett. 2014 Feb 1;24(3):731-6. | ||||
| REF 21 | Fused bicyclic heteroarylpiperazine-substituted L-prolylthiazolidines as highly potent DPP-4 inhibitors lacking the electrophilic nitrile group. Bioorg Med Chem. 2012 Aug 15;20(16):5033-41. | ||||
| REF 22 | Identification of 3-aminomethyl-1,2-dihydro-4-phenyl-1-isoquinolones: a new class of potent, selective, and orally active non-peptide dipeptidyl peptidase IV inhibitors that form a unique interaction with Lys554. Bioorg Med Chem. 2011 Aug 15;19(16):4953-70. | ||||
| REF 23 | Discovery of a 3-pyridylacetic acid derivative (TAK-100) as a potent, selective and orally active dipeptidyl peptidase IV (DPP-4) inhibitor. J Med Chem. 2011 Feb 10;54(3):831-50. | ||||
| REF 24 | Structure-based design of pyridopyrimidinediones as dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2012 Nov 1;22(21):6628-31. | ||||
| REF 25 | 1,3-disubstituted 4-aminopiperidines as useful tools in the optimization of the 2-aminobenzo[a]quinolizine dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2007 Jun 1;17(11):2966-70. | ||||
| REF 26 | Crystal Structure of human DPP-IV in complex with HL1 | ||||
| REF 27 | Crystal Structure of human DPP-IV in complex with HL2 | ||||
| REF 28 | Discovery of b-aminoacyl containing thiazolidine derivatives as potent and selective dipeptidyl peptidase IV inhibitors | ||||
| REF 29 | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV. J Med Chem. 2007 May 17;50(10):2297-300. | ||||
| REF 30 | Design and synthesis of potent amido- and benzyl-substituted cis-3-amino-4-(2-cyanopyrrolidide)pyrrolidinyl DPP-IV inhibitors. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6707-13. | ||||
| REF 31 | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors. Bioorg Med Chem. 2016 Nov 1;24(21):5534-5545. | ||||
| REF 32 | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice. Endocrinol Diabetes Metab. 2017 Nov 24;1(1):e00002. | ||||
| REF 33 | Omarigliptin (MK-3102): a novel long-acting DPP-4 inhibitor for once-weekly treatment of type 2 diabetes. J Med Chem. 2014 Apr 24;57(8):3205-12. | ||||
| REF 34 | Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes. ACS Med Chem Lett. 2016 Mar 12;7(5):498-501. | ||||
| REF 35 | The discovery of novel 5,6,5- and 5,5,6-tricyclic pyrrolidines as potent and selective DPP-4 inhibitors. Bioorg Med Chem Lett. 2016 Jun 1;26(11):2622-6. | ||||
| REF 36 | Aminopiperidine-fused imidazoles as dipeptidyl peptidase-IV inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4097-101. | ||||
| REF 37 | Discovery of new binding elements in DPP-4 inhibition and their applications in novel DPP-4 inhibitor design. Bioorg Med Chem Lett. 2008 Jul 1;18(13):3706-10. | ||||
| REF 38 | Synthesis and biological evaluation of homopiperazine derivatives with beta-aminoacyl group as dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2008 Dec 15;18(24):6525-9. | ||||
| REF 39 | Fluoroolefins as amide bond mimics in dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2008 Apr 1;18(7):2409-13. | ||||
| REF 40 | Discovery of non-covalent dipeptidyl peptidase IV inhibitors which induce a conformational change in the active site. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1765-8. | ||||
| REF 41 | (3R)-4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one, a selective dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg Med Chem Lett. 2007 Jan 1;17(1):49-52. | ||||
| REF 42 | Rational design of a novel, potent, and orally bioavailable cyclohexylamine DPP-4 inhibitor by application of molecular modeling and X-ray crystallography of sitagliptin. Bioorg Med Chem Lett. 2007 Jun 15;17(12):3384-7. | ||||
| REF 43 | Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents. Bioorg Med Chem Lett. 2004 Mar 22;14(6):1491-3. | ||||
| REF 44 | Design, synthesis, and biological evaluation of triazolopiperazine-based beta-amino amides as potent, orally active dipeptidyl peptidase IV (DPP-4) inhibitors. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5934-9. | ||||
| REF 45 | Discovery of potent, selective, and orally bioavailable oxadiazole-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2006 Oct 15;16(20):5373-7. | ||||
| REF 46 | Involvement of DPP-IV catalytic residues in enzyme-saxagliptin complex formation. Protein Sci. 2008 Feb;17(2):240-50. | ||||
| REF 47 | Optimization of activity, selectivity, and liability profiles in 5-oxopyrrolopyridine DPP4 inhibitors leading to clinical candidate (Sa)-2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J Med Chem. 2013 Sep 26;56(18):7343-57. | ||||
| REF 48 | Synthesis, biological evaluation and structural determination of beta-aminoacyl-containing cyclic hydrazine derivatives as dipeptidyl peptidase IV (DPP-IV) inhibitors. Bioorg Med Chem Lett. 2007 May 1;17(9):2622-8. | ||||
| REF 49 | (2S,3S)-3-Amino-4-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]-pyridin-6-ylphenyl)butanamide: a selective alpha-amino amide dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. J Med Chem. 2006 Jun 15;49(12):3614-27. | ||||
| REF 50 | Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1109-13. | ||||
| REF 51 | 4-aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett. 2007 May 15;17(10):2879-85. | ||||
| REF 52 | Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2006 Jan 1;16(1):123-8. | ||||
| REF 53 | The reversed binding of beta-phenethylamine inhibitors of DPP-IV: X-ray structures and properties of novel fragment and elaborated inhibitors. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1744-8. | ||||
| REF 54 | Discovery of b-homophenylalanine based pyrrolidin-2-ylmethyl amides and sulfonamides as highly potent and selective inhibitors of dipeptidyl peptidase IV | ||||
| REF 55 | Aryl- and heteroaryl-substituted aminobenzo[a]quinolizines as dipeptidyl peptidase IV inhibitors. Bioorg Med Chem Lett. 2010 Feb 1;20(3):1106-8. | ||||
| REF 56 | Crystal Structure of DPP-IV with Compound C5 | ||||
| REF 57 | Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: oxadiazolyl ketones. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4167-72. | ||||
| REF 58 | Crystal Structure of DPP-IV with Compound C2 | ||||
| REF 59 | Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors. ChemMedChem. 2013 Jul;8(7):1104-16. | ||||
| REF 60 | Crystal Structure of DPP-IV with Compound C1 | ||||
| REF 61 | Discovery, structure-activity relationship, and pharmacological evaluation of (5-substituted-pyrrolidinyl-2-carbonyl)-2-cyanopyrrolidines as potent dipeptidyl peptidase IV inhibitors. J Med Chem. 2006 Jun 15;49(12):3520-35. | ||||
| REF 62 | Discovery and structure-activity relationships of piperidinone- and piperidine-constrained phenethylamines as novel, potent, and selective dipeptidyl peptidase IV inhibitors. J Med Chem. 2007 Apr 19;50(8):1983-7. | ||||
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