Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T50429 | Target Info | |||
| Target Name | Peptidyl arginine deiminase type IV (PADI4) | ||||
| Synonyms | Protein-arginine deiminase type-4; Protein-arginine deiminase type IV; Peptidylarginine deiminase IV; PDI5; PADI5; PAD4; HL-60 PAD | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PADI4 | ||||
| Biochemical Class | Carbon-nitrogen hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide | Ligand Info | |||||
| Structure Description | hPAD4 crystal complex with BB-F-amidine | PDB:5N0M | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [1] |
| PDB Sequence |
QGTLIRVTPE
12 QPTHAVCVLG22 TLTQLDICSS32 APEDCTSFSI42 NASPGVVVDI52 AHSTWPLDPG 73 VEVTLTMKAA83 SGSTGDQKVQ93 ISYYGPKTPP103 VKALLYLTAV113 EISLCADITR 123 TGKVKRTWTW141 GPCGQGAILL151 VNCDRDNLES161 SAMDCEDDEV171 LDSEDLQDMS 181 LMTLSTKTPK191 DFFTNHTLVL201 HVARSEMDKV211 RVFQATKCSV227 VLGPKWPSHY 237 LMVPGGKHNM247 DFYVEALAFP257 DTDFPGLITL267 TISLLDTSNL277 ELPEAVVFQD 287 SVVFRVAPWI297 MTPNTQPPQE307 VYACSIFENE317 DFLKSVTTLA327 MKAKCKLTIC 337 PEEENMDDQW347 MQDEMEIGYI357 QAPHKTLPVV367 FDSPRNRGLK377 EFPIKRVMGP 387 DFGYVTRGPQ397 TGGISGLDSF407 GNLEVSPPVT417 VRGKEYPLGR427 ILFGDSCYPS 437 NDSRQMHQAL447 QDFLSAQQVQ457 APVKLYSDWL467 SVGHVDEFLS477 FVPAPDRKGF 487 RLLLASPRSC497 YKLFQEQQNE507 GHGEALLFEG517 IKKKKQQKIK527 NILSNKTLRE 537 HNSFVERCID547 WNRELLKREL557 GLAESDIIDI567 PQLFKLKEFS577 KAEAFFPNMV 587 NMLVLGKHLG597 IPKPFGPVIN607 GRCCLEEKVC617 SLLEPLGLQC627 TFINDFFTYH 637 IRHGEVHCGT647 NVRRKPFSFK657 WWNMVP
|
|||||
|
|
||||||
| Ligand Name: N-[(1S)-4-[(2-fluoro-1-iminoethyl)amino]-1-(4-methoxy-1-methyl-1H-benzimidazol-2-yl)butyl]-2,3-dihydro-3-oxo-1H-isoindole-4-carboxamide | Ligand Info | |||||
| Structure Description | hPAD4 crystal complex with AFM-30a | PDB:5N0Y | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [1] |
| PDB Sequence |
QGTLIRVTPE
12 QPTHAVCVLG22 TLTQLDICSS32 APEDCTSFSI42 NASPGVVVDI52 AHSTWPLDPG 73 VEVTLTMKAA83 SGSTGDQKVQ93 ISYYGPKTPP103 VKALLYLTAV113 EISLCADITR 123 TGKVRTWTWG142 PCGQGAILLV152 NCDRDNLESS162 AMDCEDDEVL172 DSEDLQDMSL 182 MTLSTKTPKD192 FFTNHTLVLH202 VARSEMDKVR212 VFQATKCSVV228 LGPKWPSHYL 238 MVPGGKHNMD248 FYVEALAFPD258 TDFPGLITLT268 ISLLDTSNLE278 LPEAVVFQDS 288 VVFRVAPWIM298 TPNTQPPQEV308 YACSIFENED318 FLKSVTTLAM328 KAKCKLTICP 338 EEENMDDQWM348 QDEMEIGYIQ358 APHKTLPVVF368 DSPRNRGLKE378 FPIKRVMGPD 388 FGYVTRGPQT398 GGISGLDSFG408 NLEVSPPVTV418 RGKEYPLGRI428 LFGDSCYPSN 438 DSRQMHQALQ448 DFLSAQQVQA458 PVKLYSDWLS468 VGHVDEFLSF478 VPAPDRKGFR 488 LLLASPRSCY498 KLFQEQQNEG508 HGEALLFEGI518 KKKKQQKIKN528 ILSNKTLREH 538 NSFVERCIDW548 NRELLKRELG558 LAESDIIDIP568 QLFKLKEFSK578 AEAFFPNMVN 588 MLVLGKHLGI598 PKPFGPVING608 RCCLEEKVCS618 LLEPLGLQCT628 FINDFFTYHI 638 RHGEVHCGTN648 VRRKPFSFKW658 WNMVP
|
|||||
|
|
ASP344
4.815
GLN346
3.902
TRP347
3.184
GLN349
3.834
ASP350
2.735
ARG372
4.035
ARG374
3.231
GLY403
4.490
SER406
3.842
GLY408
3.775
VAL469
3.553
|
|||||
| Ligand Name: N-[(E)-1-amino-5-(diaminomethylideneamino)-1-hydroxypent-1-en-2-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with benzoyl-L-arginine amide | PDB:1WDA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
GTLIRVTPEQ
13 PTHAVCVLGT23 LTQLDICSSA33 PETSFSINAS45 PGVVVDITWP69 LDPGVEVTLT 79 MKAASGSTGD89 QKVQISYYGP99 KTPPVKALLY109 LTAVEISLCA119 DITRTGKQRT 138 WTWGPCGQGA148 ILLVNCDRDN158 LESSAMDCED168 DEVLDSEDLQ178 DMSLMTLSTK 188 TPKDFFTNHT198 LVLHVARSEM208 DKVRVFQATC225 SVVLGPKWPS235 HYLMVPGGKH 245 NMDFYVEALA255 FPDTDFPGLI265 TLTISLLDTS275 NLELPEAVVF285 QDSVVFRVAP 295 WIMTPNTQPP305 QEVYACSIFE315 NEDFLKSVTT325 LAMKAKCKLT335 ICPEEENMDD 345 QWMQDEMEIG355 YIQAPHKTLP365 VVFDSPRNRG375 LKEFPIKRVM385 GPDFGYVTRG 395 PQTGGISGLD405 SFGNLEVSPP415 VTVRGKEYPL425 GRILFGDSCY435 PSNDSRQMHQ 445 ALQDFLSAQQ455 VQAPVKLYSD465 WLSVGHVDEF475 LSFVPAPDRK485 GFRLLLASPR 495 SCYKLFQEQQ505 NEGHGEALLF515 EGIKKKKQQK525 IKNILSNKTL535 REHNSFVERC 545 IDWNRELLKR555 ELGLAESDII565 DIPQLFKLKE575 FSKAEAFFPN585 MVNMLVLGKH 595 LGIPKPFGPV605 INGRCCLEEK615 VCSLLEPLGL625 QCTFINDFFT635 YHIRHGEVHA 645 GTNVRRKPFS655 FKWWNMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAG or .BAG2 or .BAG3 or :3BAG;style chemicals stick;color identity;select .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:638 or .A:639 or .A:640 or .A:641 or .A:644 or .A:645; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide | Ligand Info | |||||
| Structure Description | hPAD4 crystal complex with AFM-41a | PDB:5N0Z | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | Yes | [1] |
| PDB Sequence |
QGTLIRVTPE
12 QPTHAVCVLG22 TLTQLDICSS32 APEDCTSFSI42 NASPGVVVDI52 AHSTWPLDPG 73 VEVTLTMKAA83 SGSTGDQKVQ93 ISYYGPKTPP103 VKALLYLTAV113 EISLCADITR 123 TGKVKDQRTW139 TWGPCGQGAI149 LLVNCDRDNL159 ESSAMDCEDD169 EVLDSEDLQD 179 MSLMTLSTKT189 PKDFFTNHTL199 VLHVARSEMD209 KVRVFQATKC225 SVVLGPKWPS 235 HYLMVPGGKH245 NMDFYVEALA255 FPDTDFPGLI265 TLTISLLDTS275 NLELPEAVVF 285 QDSVVFRVAP295 WIMTPNTQPP305 QEVYACSIFE315 NEDFLKSVTT325 LAMKAKCKLT 335 ICPEEENMDD345 QWMQDEMEIG355 YIQAPHKTLP365 VVFDSPRNRG375 LKEFPIKRVM 385 GPDFGYVTRG395 PQTGGISGLD405 SFGNLEVSPP415 VTVRGKEYPL425 GRILFGDSCY 435 PSNDSRQMHQ445 ALQDFLSAQQ455 VQAPVKLYSD465 WLSVGHVDEF475 LSFVPAPDRK 485 GFRLLLASPR495 SCYKLFQEQQ505 NEGHGEALLF515 EGIKKKKQQK525 IKNILSNKTL 535 REHNSFVERC545 IDWNRELLKR555 ELGLAESDII565 DIPQLFKLKE575 FSKAEAFFPN 585 MVNMLVLGKH595 LGIPKPFGPV605 INGRCCLEEK615 VCSLLEPLGL625 QCTFINDFFT 635 YHIRHGEVHC645 GTNVRRKPFS655 FKWWNMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FT or .8FT2 or .8FT3 or :38FT;style chemicals stick;color identity;select .A:344 or .A:346 or .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:403 or .A:406 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:639 or .A:640 or .A:641 or .A:642 or .A:645; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP344
3.837
GLN346
3.942
TRP347
3.140
GLN349
3.835
ASP350
2.624
ARG372
4.129
ARG374
3.386
GLY403
4.308
SER406
3.972
GLY408
3.499
|
|||||
| Ligand Name: N-[(1S)-4-(1-aminoethylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-3-oxoisoindole-4-carboxamide | Ligand Info | |||||
| Structure Description | hPAD4 crystal complex with AFM-14a | PDB:5N1B | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | Yes | [1] |
| PDB Sequence |
TLIRVTPEQP
14 THAVCVLGTL24 TQLDICSSAP34 EDCTSFSINA44 SPGVVVDIST67 WPLDPGVEVT 77 LTMKAASGST87 GDQKVQISYY97 GPKTPPVKAL107 LYLTAVEISL117 CADITRTGRT 138 WTWGPCGQGA148 ILLVNCDRDN158 LESSAMDCED168 DEVLDSEDLQ178 DMSLMTLSTK 188 TPKDFFTNHT198 LVLHVARSEM208 DKVRVFQACS226 VVLGPKWPSH236 YLMVPGGKHN 246 MDFYVEALAF256 PDTDFPGLIT266 LTISLLDTSN276 LELPEAVVFQ286 DSVVFRVAPW 296 IMTPNTQPPQ306 EVYACSIFEN316 EDFLKSVTTL326 AMKAKCKLTI336 CPEEENMDDQ 346 WMQDEMEIGY356 IQAPHKTLPV366 VFDSPRNRGL376 KEFPIKRVMG386 PDFGYVTRGP 396 QTGGISGLDS406 FGNLEVSPPV416 TVRGKEYPLG426 RILFGDSCYP436 SNDSRQMHQA 446 LQDFLSAQQV456 QAPVKLYSDW466 LSVGHVDEFL476 SFVPAPDRKG486 FRLLLASPRS 496 CYKLFQEQQN506 EGHGEALLFE516 GIKKKKQQKI526 KNILSNKTLR536 EHNSFVERCI 546 DWNRELLKRE556 LGLAESDIID566 IPQLFKLKEF576 SKAEAFFPNM586 VNMLVLGKHL 596 GIPKPFGPVI606 NGRCCLEEKV616 CSLLEPLGLQ626 CTFINDFFTY636 HIRHGEVHCG 646 TNVRRKPFSF656 KWWNMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FW or .8FW2 or .8FW3 or :38FW;style chemicals stick;color identity;select .A:344 or .A:346 or .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:403 or .A:406 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:638 or .A:639 or .A:640 or .A:641 or .A:642 or .A:645; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP344
4.972
GLN346
4.336
TRP347
3.429
GLN349
4.068
ASP350
2.761
ARG372
4.211
ARG374
3.546
GLY403
4.172
SER406
4.935
GLY408
3.558
VAL469
3.922
|
|||||
| Ligand Name: 2-{[(2s)-1-Amino-5-{[(1z)-2-Fluoroethanimidoyl]amino}-1-Oxopentan-2-Yl]carbamoyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase 4 in complex with o-F-amidine | PDB:3B1U | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
GTLIRVTPEQ
13 PTHAVCVLGT23 LTQLDICSSA33 PETSFSINAS45 PGVVVDITWP69 LDPGVEVTLT 79 MKAASGSTGD89 QKVQISYYGP99 KTPPVKALLY109 LTAVEISLCA119 DITRTGKQRT 138 WTWGPCGQGA148 ILLVNCDRDN158 LESSAMDCED168 DEVLDSEDLQ178 DMSLMTLSTK 188 TPKDFFTNHT198 LVLHVARSEM208 DKVRVFQATC225 SVVLGPKWPS235 HYLMVPGGKH 245 NMDFYVEALA255 FPDTDFPGLI265 TLTISLLDTS275 NLELPEAVVF285 QDSVVFRVAP 295 WIMTPNTQPP305 QEVYACSIFE315 NEDFLKSVTT325 LAMKAKCKLT335 ICPEEENMDD 345 QWMQDEMEIG355 YIQAPHKTLP365 VVFDSPRNRG375 LKEFPIKRVM385 GPDFGYVTRG 395 PQTGGISGLD405 SFGNLEVSPP415 VTVRGKEYPL425 GRILFGDSCY435 PSNDSRQMHQ 445 ALQDFLSAQQ455 VQAPVKLYSD465 WLSVGHVDEF475 LSFVPAPDRK485 GFRLLLASPR 495 SCYKLFQEQQ505 NEGHGEALLF515 EGIKKKKQQK525 IKNILSNKTL535 REHNSFVERC 545 IDWNRELLKR555 ELGLAESDII565 DIPQLFKLKE575 FSKAEAFFPN585 MVNMLVLGKH 595 LGIPKPFGPV605 INGRCCLEEK615 VCSLLEPLGL625 QCTFINDFFT635 YHIRHGEVHC 645 GTNVRRKPFS655 FKWWNMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YFF or .YFF2 or .YFF3 or :3YFF;style chemicals stick;color identity;select .A:346 or .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:638 or .A:639 or .A:640 or .A:641 or .A:642 or .A:645; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1s)-1-(Aminocarbonyl)-4-(Ethanimidoylamino)butyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase 4 in complex with N-alpha-benzoyl-N5-(2-fluoro-1-iminoethyl)-L-ornithine amide | PDB:2DW5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
GTLIRVTPEQ
13 PTHAVCVLGT23 LTQLDICSSA33 PETSFSINAS45 PGVVVDITWP69 LDPGVEVTLT 79 MKAASGSTGD89 QKVQISYYGP99 KTPPVKALLY109 LTAVEISLCA119 DITRTGKQRT 138 WTWGPCGQGA148 ILLVNCDRDN158 LESSAMDCED168 DEVLDSEDLQ178 DMSLMTLSTK 188 TPKDFFTNHT198 LVLHVARSEM208 DKVRVFQATC225 SVVLGPKWPS235 HYLMVPGGKH 245 NMDFYVEALA255 FPDTDFPGLI265 TLTISLLDTS275 NLELPEAVVF285 QDSVVFRVAP 295 WIMTPNTQPP305 QEVYACSENE317 DFLKSVTTLA327 MKAKCKLTIC337 PEEENMDDQW 347 MQDEMEIGYI357 QAPHKTLPVV367 FDSPRNRGLK377 EFPIKRVMGP387 DFGYVTRGPQ 397 TGGISGLDSF407 GNLEVSPPVT417 VRGKEYPLGR427 ILFGDSCYPS437 NDSRQMHQAL 447 QDFLSAQQVQ457 APVKLYSDWL467 SVGHVDEFLS477 FVPAPDRKGF487 RLLLASPRSC 497 YKLFQEQQNE507 GHGEALLFEG517 IKKKKQQKIK527 NILSNKTLRE537 HNSFVERCID 547 WNRELLKREL557 GLAESDIIDI567 PQLFKLKEFS577 KAEAFFPNMV587 NMLVLGKHLG 597 IPKPFGPVIN607 GRCCLEEKVC617 SLLEPLGLQC627 TFINDFFTYH637 IRHGEVHCGT 647 NVRRKPFSFK657 WWNMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BFB or .BFB2 or .BFB3 or :3BFB;style chemicals stick;color identity;select .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:638 or .A:639 or .A:640 or .A:641 or .A:642 or .A:645; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-{[(2s)-1-Amino-5-{[(1z)-2-Chloroethanimidoyl]amino}-1-Oxopentan-2-Yl]carbamoyl}benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase 4 in complex with o-Cl-amidine | PDB:3B1T | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
GTLIRVTPEQ
13 PTHAVCVLGT23 LTQLDICSSA33 PTSFSINASP46 GVVVDITWPL70 DPGVEVTLTM 80 KAASGSTGDQ90 KVQISYYGPK100 TPPVKALLYL110 TAVEISLCAD120 ITRTGKQRTW 139 TWGPCGQGAI149 LLVNCDRDNL159 ESSAMDCEDD169 EVLDSEDLQD179 MSLMTLSTKT 189 PKDFFTNHTL199 VLHVARSEMD209 KVRVFQATCS226 VVLGPKWPSH236 YLMVPGGKHN 246 MDFYVEALAF256 PDTDFPGLIT266 LTISLLDTSN276 LELPEAVVFQ286 DSVVFRVAPW 296 IMTPNTQPPQ306 EVYACSIFEN316 EDFLKSVTTL326 AMKAKCKLTI336 CPEEENMDDQ 346 WMQDEMEIGY356 IQAPHKTLPV366 VFDSPRNRGL376 KEFPIKRVMG386 PDFGYVTRGP 396 QTGGISGLDS406 FGNLEVSPPV416 TVRGKEYPLG426 RILFGDSCYP436 SNDSRQMHQA 446 LQDFLSAQQV456 QAPVKLYSDW466 LSVGHVDEFL476 SFVPAPDRKG486 FRLLLASPRS 496 CYKLFQEQQN506 EGHGEALLFE516 GKKQQKIKNI529 LSNKTLREHN539 SFVERCIDWN 549 RELLKRELGL559 AESDIIDIPQ569 LFKLKEFSKA579 EAFFPNMVNM589 LVLGKHLGIP 599 KPFGPVINGR609 CCLEEKVCSL619 LEPLGLQCTF629 INDFFTYHIR639 HGEVHCGTNV 649 RRKPFSFKWW659 NMVP
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YCL or .YCL2 or .YCL3 or :3YCL;style chemicals stick;color identity;select .A:344 or .A:346 or .A:347 or .A:349 or .A:350 or .A:372 or .A:374 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:588 or .A:638 or .A:639 or .A:640 or .A:641 or .A:642 or .A:645; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3s,4r)-3-Amino-4-Hydroxypiperidin-1-Yl]{2-[1-(Cyclopropylmethyl)-1h-Pyrrolo[2,3-B]pyridin-2-Yl]-7-Methoxy-1-Methyl-1h-Benzimidazol-5-Yl}methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | PDB:4X8C | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
QGTLIRVTPE
12 QPTHAVCVLG22 TLTQLDICSS32 ACTSFSINAS45 PGVVVDIWPL70 EVTLTMKVAS 84 GSTGDQKVQI94 SYYPVKALLY109 LTGVEISLCA119 DITRTGKVKP129 KDQRTWTWGP 143 CGQGAILLVN153 CDSEDLQDMS181 LMTLSTKTPK191 DFFTNHTLVL201 HVARSEMDKV 211 RVFQATRGKL221 SSKCSVVLGP231 KWPSHYLMVP241 GGKHNMDFYV251 EALAFPDTDF 261 PGLITLTISL271 LDTSNLELPE281 AVVFQDSVVF291 RVAPWIMTPN301 TQPPQEVYAC 311 NEDFLKSVTT325 LAMKAKCKLT335 ICDEMEIGYI357 QAPHKTLPVV367 FDSFGYSGLD 405 SFGNLEVSPP415 VTVRGKEYPL425 GRILFGDSCY435 PSNDSRQMHQ445 ALQDFLSAQQ 455 VQAPVKLYSD465 WLSVGHVDEF475 LSFVPAPDRK485 GFRLLLASPR495 SCYKLFQEQQ 505 NEGHGEALLF515 EKQQKIKNIL530 SNKTLREHNS540 FVERCIDWNR550 ELLKRELGLA 560 ESDIIDIPQL570 FKLKEFSKAE580 AFFPNMVNML590 VLGKHLGIPK600 PFCCLEEKVC 617 SLLEPLGLQC627 TFINDFFTYH637 IGEVHAGTNV649 RRKPFSFKWW659 NMVP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3YZ or .3YZ2 or .3YZ3 or :33YZ;style chemicals stick;color identity;select .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:515 or .A:580 or .A:581 or .A:582 or .A:583 or .A:584 or .A:585 or .A:588 or .A:634 or .A:635 or .A:636 or .A:643 or .A:644 or .A:645; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(3r)-3-Aminopiperidin-1-Yl][2-(1-Ethyl-1h-Pyrrolo[2,3-B]pyridin-2-Yl)-7-Methoxy-1-Methyl-1h-Benzimidazol-5-Yl]methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | PDB:4X8G | ||||
| Method | X-ray diffraction | Resolution | 3.29 Å | Mutation | Yes | [5] |
| PDB Sequence |
QGTLIRVTPE
12 QPTHAVCVLG22 TLTQLDICSS32 APEDCTSFSI42 NASPGVVVDI52 ASTWPLDPGV 74 EVTLTMKVAS84 GSTGDQKVQI94 SYYPVKALLY109 LTGVEISLCA119 DITRTGKVKP 129 TAVKDQRTWT140 WGPCGQGAIL150 LVNCDRDNLE160 SSAMDCEDDE170 VLDSEDLQDM 180 SLMTLSTKTP190 KDFFTNHTLV200 LHVARSEMDK210 VRVFQATKCS226 VVLGPKWPSH 236 YLMVPGGKHN246 MDFYVEALAF256 PDTDFPGLIT266 LTISLLDTSN276 LELPEAVVFQ 286 DSVVFRVAPW296 IMTPNTQPPQ306 EVYACFENED318 FLKSVTTLAM328 KAKCKLTIQD 350 EMEIGYIQAP360 HKTLPVVFDS370 PRKRVMGPDF389 GYVTRISGLD405 SFGNLEVSPP 415 VTVRGKEYPL425 GRILFGDSCY435 PSNDSRQMHQ445 ALQDFLSAQQ455 VQAPVKLYSD 465 WLSVGHVDEF475 LSFVPAPDRK485 GFRLLLASPR495 SCYKLFQEQQ505 NEGHGEALLF 515 EGIKKKKQQK525 IKNILSNKTL535 REHNSFVERC545 IDWNRELLKR555 ELGLAESDII 565 DIPQLFKLKE575 FSKAEAFFPN585 MVNMLVLGKH595 LGIPKPFGPV605 INGRCCLEEK 615 VCSLLEPLGL625 QCTFINDFFT635 YHIGEVHAGT647 NVRRKPFSFK657 WWNMVP |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Z0 or .3Z02 or .3Z03 or :33Z0;style chemicals stick;color identity;select .A:350 or .A:408 or .A:469 or .A:471 or .A:473 or .A:474 or .A:515 or .A:580 or .A:581 or .A:582 or .A:583 or .A:584 or .A:585 or .A:588 or .A:634 or .A:643 or .A:644; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development of a Selective Inhibitor of Protein Arginine Deiminase 2. J Med Chem. 2017 Apr 13;60(7):3198-3211. | ||||
| REF 2 | Structural basis for Ca(2+)-induced activation of human PAD4. Nat Struct Mol Biol. 2004 Aug;11(8):777-83. | ||||
| REF 3 | The development of N-alpha-(2-carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine amide (o-F-amidine) and N-alpha-(2-carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine amide (o-Cl-amidine) as second generation protein arginine deiminase (PAD) inhibitors. J Med Chem. 2011 Oct 13;54(19):6919-35. | ||||
| REF 4 | Inhibitors and inactivators of protein arginine deiminase 4: functional and structural characterization. Biochemistry. 2006 Oct 3;45(39):11727-36. | ||||
| REF 5 | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat Chem Biol. 2015 Mar;11(3):189-91. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.