Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12646 | Target Info | |||
| Target Name | Valosin-containing protein p97 (VCP) | ||||
| Synonyms | Valosin-containing protein; Transitional endoplasmic reticulum ATPase; TER ATPase; 15S Mg(2+)-ATPase p97 subunit | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | VCP | ||||
| Biochemical Class | Acid anhydride hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Cryo-EM structure of human p97 in complex with NMS-873 in the presence of ATP, Npl4/Ufd1, and Ub6 | PDB:7LMY | ||||
| Method | Electron microscopy | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSTAILKQKN
21 RPNRLIVDEA31 INEDNSVVSL41 SQPKMDELQL51 FRGDTVLLKG61 KKRREAVCIV 71 LSDDTCSDEK81 IRMNRVVRNN91 LRVRLGDVIS101 IQPCPDVKYG111 KRIHVLPIDD 121 TVEGITGNLF131 EVYLKPYFLE141 AYRPIRKGDI151 FLVRGGMRAV161 EFKVVETDPS 171 PYCIVAPDTV181 IHCEGEPIKR191 EDEEESLNEV201 GYDDIGGCRK211 QLAQIKEMVE 221 LPLRHPALFK231 EIGVKPPRGI241 LLYGPPGTGK251 TLIARAVANE261 TGAFFFLING 271 PEIMSKLAGE281 SESNLRKAFE291 EAEKNAPAII301 FIDELDAIAP311 KREKTHGEVE 321 RRIVSQLLTL331 MDGLKQRAHV341 IVMAATNRPN351 SIDPALRRFG361 RFDREVDIGI 371 PDATGRLEIL381 QIHTKNMKLA391 DDVDLEQVAN401 ETHGHVGADL411 AALCSEAALQ 421 AIRKKMDLID431 LEDETIDAEV441 MNSLAVTMDD451 FRWALSQSNP461 SALRETVVEV 471 PQVTWEDIGG481 LEDVKRELQE491 LVQYPVEHPD501 KFLKFGMTPS511 KGVLFYGPPG 521 CGKTLLAKAI531 ANECQANFIS541 IKGPELLTMW551 FGESEANVRE561 IFDKARQAAP 571 CVLFFDQLDS581 IAKARGGNIG591 DGGGAADRVI601 NQILTEMDGM611 STKKNVFIIG 621 ATNRPDIIDP631 AILRPGRLDQ641 LIYIPLPDEK651 SRVAILKANL661 RKSPVAKDVD 671 LEFLAKMTNG681 FSGADLTEIC691 QRACKLAIRE701 SIESEIRRER711 ERQPVPEIRR 733 DHFEEAMRFA743 RRSVSDNDIR753 KYEMFAQTLS770 FRFPS
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ASP205
3.154
ILE206
3.624
GLY207
2.714
GLY208
4.960
CYS209
4.110
PRO246
4.076
PRO247
3.405
GLY248
3.025
THR249
2.969
GLY250
3.174
LYS251
2.836
THR252
2.657
LEU253
3.112
GLU305
4.661
ASN348
3.594
ILE380
3.587
ILE383
4.650
HIS384
4.731
GLY408
3.484
ALA409
3.304
ALA412
4.374
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: CB-5083 | Ligand Info | |||||
| Structure Description | Cryo-EM structure of human p97 bound to CB-5083 and ADP. | PDB:7RLI | ||||
| Method | Electron microscopy | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
NRPNRLIVDE
30 AINEDNSVVS40 LSQPKMDELQ50 LFRGDTVLLK60 GKKRREAVCI70 VLSDDTCSDE 80 KIRMNRVVRN90 NLRVRLGDVI100 SIQPCPDVKY110 GKRIHVLPID120 DTVEGITGNL 130 FEVYLKPYFL140 EAYRPIRKGD150 IFLVRGGMRA160 VEFKVVETDP170 SPYCIVAPDT 180 VIHCEGEPIK190 REDEEESLNE200 VGYDDIGGCR210 KQLAQIKEMV220 ELPLRHPALF 230 KAIGVKPPRG240 ILLYGPPGTG250 KTLIARAVAN260 ETGAFFFLIN270 GPEIMSKLAG 280 ESESNLRKAF290 EEAEKNAPAI300 IFIDELDAIA310 PKREKTHGEV320 ERRIVSQLLT 330 LMDGLKQRAH340 VIVMAATNRP350 NSIDPALRRF360 GRFDREVDIG370 IPDATGRLEI 380 LQIHTKNMKL390 ADDVDLEQVA400 NETHGHVGAD410 LAALCSEAAL420 QAIRKKMDLI 430 DLEDETIDAE440 VMNSLAVTMD450 DFRWALSQSN460 PSALRETVVE470 VPQVTWEDIG 480 GLEDVKRELQ490 ELVQYPVEHP500 DKFLKFGMTP510 SKGVLFYGPP520 GCGKTLLAKA 530 IANECQANFI540 SIKGPELLTM550 WFGESEANVR560 EIFDKARQAA570 PCVLFFDELD 580 SIAKARGGNI590 GDGGGAADRV600 INQILTEMDG610 MSTKKNVFII620 GATNRPDIID 630 PAILRPGRLD640 QLIYIPLPDE650 KSRVAILKAN660 LRKSPVAKDV670 DLEFLAKMTN 680 GFSGADLTEI690 CQRACKLAIR700 ESIESEIVPE730 IRRDHFEEAM740 RFARRSVSDN 750 DIRKYEMFAQ760 TLQQSRGFGS770 FRFPS
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VAL474
3.438
ASP478
3.163
ILE479
3.526
GLY480
4.699
LEU482
4.513
GLY521
3.297
CYS522
3.480
GLY523
3.531
LEU526
3.021
LEU527
4.691
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NMS-873 | Ligand Info | |||||
| Structure Description | Cryo-EM structure of human p97 in complex with NMS-873 in the presence of ATP, Npl4/Ufd1, and Ub6 | PDB:7LMY | ||||
| Method | Electron microscopy | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
LSTAILKQKN
21 RPNRLIVDEA31 INEDNSVVSL41 SQPKMDELQL51 FRGDTVLLKG61 KKRREAVCIV 71 LSDDTCSDEK81 IRMNRVVRNN91 LRVRLGDVIS101 IQPCPDVKYG111 KRIHVLPIDD 121 TVEGITGNLF131 EVYLKPYFLE141 AYRPIRKGDI151 FLVRGGMRAV161 EFKVVETDPS 171 PYCIVAPDTV181 IHCEGEPIKR191 EDEEESLNEV201 GYDDIGGCRK211 QLAQIKEMVE 221 LPLRHPALFK231 EIGVKPPRGI241 LLYGPPGTGK251 TLIARAVANE261 TGAFFFLING 271 PEIMSKLAGE281 SESNLRKAFE291 EAEKNAPAII301 FIDELDAIAP311 KREKTHGEVE 321 RRIVSQLLTL331 MDGLKQRAHV341 IVMAATNRPN351 SIDPALRRFG361 RFDREVDIGI 371 PDATGRLEIL381 QIHTKNMKLA391 DDVDLEQVAN401 ETHGHVGADL411 AALCSEAALQ 421 AIRKKMDLID431 LEDETIDAEV441 MNSLAVTMDD451 FRWALSQSNP461 SALRETVVEV 471 PQVTWEDIGG481 LEDVKRELQE491 LVQYPVEHPD501 KFLKFGMTPS511 KGVLFYGPPG 521 CGKTLLAKAI531 ANECQANFIS541 IKGPELLTMW551 FGESEANVRE561 IFDKARQAAP 571 CVLFFDQLDS581 IAKARGGNIG591 DGGGAADRVI601 NQILTEMDGM611 STKKNVFIIG 621 ATNRPDIIDP631 AILRPGRLDQ641 LIYIPLPDEK651 SRVAILKANL661 RKSPVAKDVD 671 LEFLAKMTNG681 FSGADLTEIC691 QRACKLAIRE701 SIESEIRRER711 ERQPVPEIRR 733 DHFEEAMRFA743 RRSVSDNDIR753 KYEMFAQTLS770 FRFPS
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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 .Y6Y or .Y6Y2 or .Y6Y3 or :3Y6Y;style chemicals stick;color identity;select .A:492 or .A:493 or .A:496 or .A:497 or .A:500 or .A:503 or .A:504 or .A:507 or .A:508 or .A:509 or .A:510 or .A:511 or .A:512 or .A:535 or .A:537 or .A:571 or .A:572 or .A:573 or .A:615 or .A:616 or .A:617 or .A:618; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU492
3.173
VAL493
3.336
PRO496
3.396
VAL497
3.547
PRO500
3.548
PHE503
4.073
LEU504
3.835
GLY507
3.379
MET508
3.259
THR509
3.249
PRO510
3.482
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| Ligand Name: N-Trimethyllysine | Ligand Info | |||||
| Structure Description | Structural basis for targeted p97 remodelling by ASPL as prerequisite for p97 trimethylation by METTL21D | PDB:7OAT | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
PNRLIVDEAI
32 NEDNSVVSLS42 QPKMDELQLF52 RGDTVLLKGK62 KRREAVCIVL72 SDDTCSDEKI 82 RMNRVVRNNL92 RVRLGDVISI102 QPCPDVKYGK112 RIHVLPIDDT122 VEGITGNLFE 132 VYLKPYFLEA142 YRPIRKGDIF152 LVRGGMRAVE162 FKVVETDPSP172 YCIVAPDTVI 182 HCEGEPIKRE192 DEEESLNEVG202 YDDIGGCRKQ212 LAQIKEMVEL222 PLRHPALFKA 232 IGVKPPRGIL242 LYGPPGTGKT252 LIARAVANET262 GAFFFLINGP272 EIMSKLAGES 282 ESNLRKAFEE292 AEKNAPAIIF302 IDELDAIAPK312 RETHGEVERR323 IVSQLLTLMD 333 GLKQRAHVIV343 MAATNRPNSI353 DPALRRFGRF363 DREVDIGIPD373 ATGRLEILQI 383 HTKNMKLADD393 VDLEQVANET403 HGHVGADLAA413 LCSEAALQAI423 RKKMDDETID 438 AEVMNSLAVT448 MDDFRWALSQ458 SNP
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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 .M3L or .M3L2 or .M3L3 or :3M3L;style chemicals stick;color identity;select .B:313 or .B:314 or .B:316 or .B:317; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | p97 ND1-A232E in complex with VIMP | PDB:5KIY | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | Yes | [4] |
| PDB Sequence |
DDLSTAILKQ
19 KNRPNRLIVD29 EAINEDNSVV39 SLSQPKMDEL49 QLFRGDTVLL59 KGKKRREAVC 69 IVLSDDTCSD79 EKIRMNRVVR89 NNLRVRLGDV99 ISIQPCPDVK109 YGKRIHVLPI 119 DDTVEGITGN129 LFEVYLKPYF139 LEAYRPIRKG149 DIFLVRGGMR159 AVEFKVVETD 169 PSPYCIVAPD179 TVIHCEGEPI189 KREDEEESLN199 EVGYDDIGGC209 RKQLAQIKEM 219 VELPLRHPAL229 FKEIGVKPPR239 GILLYGPPGT249 GKTLIARAVA259 NETGAFFFLI 269 NGPEIMSKLA279 GESESNLRKA289 FEEAEKNAPA299 IIFIDELDAI309 APKREKTHGE 319 VERRIVSQLL329 TLMDGLKQRA339 HVIVMAATNR349 PNSIDPALRR359 FGRFDREVDI 369 GIPDATGRLE379 ILQIHTKNMK389 LADDVDLEQV399 ANETHGHVGA409 DLAALCSEAA 419 LQAIRKKMDL429 IDLEDETIDA439 EVMNSLAVTM449 DDFRWALSQS459 NRSH |
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:205 or .A:206 or .A:207 or .A:209 or .A:245 or .A:246 or .A:247 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:305 or .A:348 or .A:380 or .A:383 or .A:384 or .A:408 or .A:409 or .A:412; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP205
3.572
ILE206
3.811
GLY207
2.899
CYS209
4.085
GLY245
4.695
PRO246
4.323
PRO247
3.646
GLY248
3.200
THR249
3.235
GLY250
3.180
LYS251
2.787
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G2V | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREV728 PEIRRDHFEE738 AMRFARRSVS748 DNDIRKYEMF 758 AQTLQQ
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:478 or .A:479 or .A:480 or .A:482 or .A:519 or .A:520 or .A:521 or .A:522 or .A:523 or .A:524 or .A:525 or .A:526 or .A:624 or .A:656 or .A:659 or .A:660 or .A:684 or .A:685 or .A:688; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-(3-(5-Fluoro-1h-Indol-2-Yl)phenyl)piperidin-4-Yl)(2-(4-Isopropyl-Piperazin1-Yl)ethyl)-Carbamate | Ligand Info | |||||
| Structure Description | Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor | PDB:5FTJ | ||||
| Method | Electron microscopy | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
NRPNRLIVDE
30 AINEDNSVVS40 LSQPKMDELQ50 LFRGDTVLLK60 GKKRREAVCI70 VLSDDTCSDE 80 KIRMNRVVRN90 NLRVRLGDVI100 SIQPCPDVKY110 GKRIHVLPID120 DTVEGITGNL 130 FEVYLKPYFL140 EAYRPIRKGD150 IFLVRGGMRA160 VEFKVVETDP170 SPYCIVAPDT 180 VIHCEGEPIK190 REDEEESLNE200 VGYDDIGGCR210 KQLAQIKEMV220 ELPLRHPALF 230 KAIGVKPPRG240 ILLYGPPGTG250 KTLIARAVAN260 ETGAFFFLIN270 GPEIMSKLAG 280 ESESNLRKAF290 EEAEKNAPAI300 IFIDELDAIA310 PKREKTHGEV320 ERRIVSQLLT 330 LMDGLKQRAH340 VIVMAATNRP350 NSIDPALRRF360 GRFDREVDIG370 IPDATGRLEI 380 LQIHTKNMKL390 ADDVDLEQVA400 NETHGHVGAD410 LAALCSEAAL420 QAIRKKMDLI 430 DLEDETIDAE440 VMNSLAVTMD450 DFRWALSQSN460 PSALRETVVE470 VPQVTWEDIG 480 GLEDVKRELQ490 ELVQYPVEHP500 DKFLKFGMTP510 SKGVLFYGPP520 GCGKTLLAKA 530 IANECQANFI540 SIKGPELLTM550 WFGESEANVR560 EIFDKARQAA570 PCVLFFDELD 580 SIAKARGGNI590 GDGGGAADRV600 INQILTEMDG610 MSTKKNVFII620 GATNRPDIID 630 PAILRPGRLD640 QLIYIPLPDE650 KSRVAILKAN660 LRKSPVAKDV670 DLEFLAKMTN 680 GFSGADLTEI690 CQRACKLAIR700 ESIESEIVPE730 IRRDHFEEAM740 RFARRSVSDN 750 DIRKYEMFAQ760 TLQ
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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 .OJA or .OJA2 or .OJA3 or :3OJA;style chemicals stick;color identity;select .A:492 or .A:493 or .A:494 or .A:496 or .A:497 or .A:498 or .A:510 or .A:511 or .A:512 or .A:535 or .A:537 or .A:571 or .A:572 or .A:573 or .A:614 or .A:616 or .A:617 or .A:618; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | Structure of p97 N-D1 R155H mutant in complex with ATPgS | PDB:4KO8 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [7] |
| PDB Sequence |
TAILKQKNRP
23 NRLIVDEAIN33 EDNSVVSLSQ43 PKMDELQLFR53 GDTVLLKGKK63 RREAVCIVLS 73 DDTCSDEKIR83 MNRVVRNNLR93 VRLGDVISIQ103 PCPDVKYGKR113 IHVLPIDDTV 123 EGITGNLFEV133 YLKPYFLEAY143 RPIRKGDIFL153 VHGGMRAVEF163 KVVETDPSPY 173 CIVAPDTVIH183 CEGEPIKRED193 EEESLNEVGY203 DDIGGCRKQL213 AQIKEMVELP 223 LRHPALFKAI233 GVKPPRGILL243 YGPPGTGKTL253 IARAVANETG263 AFFFLINGPE 273 IMSKLAGESE283 SNLRKAFEEA293 EKNAPAIIFI303 DELDAIAPKR313 EKTHGEVERR 323 IVSQLLTLMD333 GLKQRAHVIV343 MAATNRPNSI353 DPALRRFGRF363 DREVDIGIPD 373 ATGRLEILQI383 HTKNMKLADD393 VDLEQVANET403 HGHVGADLAA413 LCSEAALQAI 423 RKKMDLIDLE433 DETIDAEVMN443 SLAVTMDDFR453 WALSQSNPSA463 LRETVV |
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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 .AGS or .AGS2 or .AGS3 or :3AGS;style chemicals stick;color identity;select .A:205 or .A:206 or .A:207 or .A:209 or .A:245 or .A:246 or .A:247 or .A:248 or .A:249 or .A:250 or .A:251 or .A:252 or .A:253 or .A:305 or .A:348 or .A:380 or .A:383 or .A:384 or .A:408 or .A:409 or .A:412; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP205
3.290
ILE206
3.731
GLY207
2.785
CYS209
3.740
GLY245
4.950
PRO246
4.281
PRO247
3.754
GLY248
2.883
THR249
3.096
GLY250
2.858
LYS251
2.834
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (3-Phenyl-5-isoxazolyl)methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G2Z | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREP727 VPEIRRDHFE737 EAMRFARRSV747 SDNDIRKYEM 757 FAQTLQ
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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 .EJW or .EJW2 or .EJW3 or :3EJW;style chemicals stick;color identity;select .A:624 or .A:625 or .A:626 or .A:627 or .A:751 or .A:754 or .A:755 or .A:758; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G2X | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREP727 VPEIRRDHFE737 EAMRFARRSV747 SDNDIRKYEM 757 FAQTLQQ
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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 .EJQ or .EJQ2 or .EJQ3 or :3EJQ;style chemicals stick;color identity;select .A:624 or .A:625 or .A:626 or .A:627 or .A:751 or .A:754 or .A:755 or .A:757 or .A:758 or .A:761 or .A:762; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-Chlorophenyl)-2-cyanoacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G30 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREP727 VPEIRRDHFE737 EAMRFARRSV747 SDNDIRKYEM 757 FAQTLQ
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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 .ELN or .ELN2 or .ELN3 or :3ELN;style chemicals stick;color identity;select .A:624 or .A:625 or .A:626 or .A:627 or .A:751 or .A:754 or .A:755 or .A:758; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-(4-fluorophenyl)-4-methyl-1-piperazinecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G2W | ||||
| Method | X-ray diffraction | Resolution | 2.68 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREP727 VPEIRRDHFE737 EAMRFARRSV747 SDNDIRKYEM 757 FAQTLQ
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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 .AWD or .AWD2 or .AWD3 or :3AWD;style chemicals stick;color identity;select .A:624 or .A:625 or .A:626 or .A:627 or .A:751 or .A:754 or .A:755 or .A:758; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(3,4-Difluorobenzoyl)-4-methylpiperazine | Ligand Info | |||||
| Structure Description | Crystal structure of the p97 D2 domain in a helical split-washer conformation | PDB:6G2Y | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [5] |
| PDB Sequence |
VVEVPQVTWE
477 DIGGLEDVKR487 ELQELVQYPV497 EHPDKFLKFG507 MTPSKGVLFY517 GPPGCGKTLL 527 AKAIANECQA537 NFISIKGPEL547 LTSEANVREI562 FDKARQAAPC572 VLFFDELDSI 582 AKAADRVINQ603 ILTEMDGMST613 KKNVFIIGAT623 NRPDIIDPAI633 LRPGRLDQLI 643 YIPLPDEKSR653 VAILKANLRK663 SPVAKDVDLE673 FLAKMTNGFS683 GADLTEICQR 693 ACKLAIRESI703 ESEIRREREP727 VPEIRRDHFE737 EAMRFARRSV747 SDNDIRKYEM 757 FAQTLQ
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Mechanistic insight into substrate processing and allosteric inhibition of human p97. Nat Struct Mol Biol. 2021 Jul;28(7):614-625. | ||||
| REF 2 | AAA+ ATPase p97/VCP mutants and inhibitor binding disrupt inter-domain coupling and subsequent allosteric activation. J Biol Chem. 2021 Oct;297(4):101187. | ||||
| REF 3 | Structural remodeling of AAA+ ATPase p97 by adaptor protein ASPL facilitates posttranslational methylation by METTL21D. Proc Natl Acad Sci U S A. 2023 Jan 24;120(4):e2208941120. | ||||
| REF 4 | Structural basis for nucleotide-modulated p97 association with the ER membrane. Cell Discov. 2017 Dec 12;3:17045. | ||||
| REF 5 | Crystal structure of the catalytic D2 domain of the AAA+ ATPase p97 reveals a putative helical split-washer-type mechanism for substrate unfolding. FEBS Lett. 2020 Mar;594(5):933-943. | ||||
| REF 6 | 2.3 ? resolution cryo-EM structure of human p97 and mechanism of allosteric inhibition. Science. 2016 Feb 19;351(6275):871-5. | ||||
| REF 7 | Altered intersubunit communication is the molecular basis for functional defects of pathogenic p97 mutants. J Biol Chem. 2013 Dec 20;288(51):36624-35. | ||||
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