Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T37848 | Target Info | |||
| Target Name | Albendazole monooxygenase (CYP3A4) | ||||
| Synonyms | Taurochenodeoxycholate 6-alpha-hydroxylase; Quinine 3-monooxygenase; P450-PCN1; Nifedipine oxidase; NF-25; HLp; Cytochrome P450-PCN1; Cytochrome P450 NF-25; Cytochrome P450 HLp; Cytochrome P450 3A4; Cytochrome P450 3A3; CYPIIIA4; CYPIIIA3; CYP3A3; Albendazole sulfoxidase; Albendazole monooxygenase (sulfoxide-forming); 1,8-cineole 2-exo-monooxygenase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CYP3A4 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Bromocriptine | Ligand Info | |||||
| Structure Description | Crystal structure of the cytochrome P4503A4-bromoergocryptine complex | PDB:3UA1 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 EEDTQVDFLQ273 LMIDSQHKAL290 SDLELVAQSI 300 IFIFAGYETT310 SSVLSFIMYE320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV 350 LQMEYLDMVV360 NETLRLFPIA370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA 400 LHRDPKYWTE410 PEKFLPERFS420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM 450 NMKLALIRVL460 QNFSFKPCKE470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR |
|||||
|
|
TYR53
3.707
PHE57
3.569
ASP76
3.547
ARG105
3.267
ARG106
3.678
PRO107
3.820
PHE108
3.750
SER119
3.317
ILE120
3.431
ARG212
3.732
PHE213
4.413
PHE215
3.554
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Progesterone | Ligand Info | |||||
| Structure Description | Crystal structure of cytochrome P450 3A4 bound to progesterone | PDB:5A1R | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [2] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLERVD270 FLQLMIDSQN280 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 RD
|
|||||
|
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Metformin | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to metformin | PDB:5G5J | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESDFLQLMID277 SQHKALSDLE294 LVAQSIIFIF 304 AGYETTSSVL314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME 354 YLDMVVNETL364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD 404 PKYWTEPEKF414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL 454 ALIRVLQNFS464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SRD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MF8 or .MF82 or .MF83 or :3MF8;style chemicals stick;color identity;select .A:105 or .A:119 or .A:212 or .A:301 or .A:304 or .A:305 or .A:370 or .A:372; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Midazolam | Ligand Info | |||||
| Structure Description | Crystal structure of the midazolam-bound human CYP3A4 | PDB:5TE8 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [4] |
| PDB Sequence |
AYLYGTHSHG
31 LFKKLGIPGP41 TPLPFLGNIL51 SYHKGFCMFD61 MECHKKYGKV71 WGFYDGQQPV 81 LAITDPDMIK91 TVLVKECYSV101 FTNRRPFGPV111 GFMKSAISIA121 EDEEWKRLRS 131 LLSPTFTSGK141 LKEMVPIIAQ151 YGDVLVRNLR161 REAETGKPVT171 LKDVFGAYSM 181 DVITSTSFGV191 NIDSLNNPQD201 PFVENTKKLL211 RFDFLDPFFL221 SITVFPFLIP 231 ILEVLNICVF241 PREVTNFLRK251 SVKRMKESRL261 DTQKHRVDFL272 QLMIDSQNSH 287 KALSDLELVA297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA 337 VLPNKAPPTY347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF 387 IPKGVVVMIP397 SYALHRDPKY407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS 437 GPRNCIGMRF447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK 487 PVVLKVESRD497
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .08J or .08J2 or .08J3 or :308J;style chemicals stick;color identity;select .A:105 or .A:119 or .A:216 or .A:217 or .A:218 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ritonavir | Ligand Info | |||||
| Structure Description | Crystal structure of human cytochrome P4503A4 bound to an inhibitor ritonavir | PDB:3NXU | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTRVDF271 LQLMIDSQNA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RIT or .RIT2 or .RIT3 or :3RIT;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:215 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:442 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.255
PHE57
3.724
ASP76
4.266
ARG105
3.802
ARG106
4.196
PHE108
3.588
MET114
4.058
SER119
2.834
ILE120
3.394
LEU210
3.540
LEU211
3.664
PHE213
3.868
PHE215
3.480
THR224
3.866
PHE241
3.560
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Metyrapone | Ligand Info | |||||
| Structure Description | Crystal structure of human cytochrome P450 3A4 | PDB:1W0G | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [6] |
| PDB Sequence |
YGTHSHGLFK
34 KLGIPGPTPL44 PFLGNILSYH54 KGFCMFDMEC64 HKKYGKVWGF74 YDGQQPVLAI 84 TDPDMIKTVL94 VKECYSVFTN104 RRPFGPVGFM114 KSAISIAEDE124 EWKRLRSLLS 134 PTFTSGKLKE144 MVPIIAQYGD154 VLVRNLRREA164 ETGKPVTLKD174 VFGAYSMDVI 184 TSTSFGVNID194 SLNNPQDPFV204 ENTKKLLRFD214 FLDPFFLSIT224 VFPFLIPILE 234 VLNICVFPRE244 VTNFLRKSVK254 RMKESRLEDF271 LQLMIALSDL293 ELVAQSIIFI 303 FAGYETTSSV313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA343 PPTYDTVLQM 353 EYLDMVVNET363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV393 VMIPSYALHR 403 DPKYWTEPEK413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI443 GMRFALMNMK 453 LALIRVLQNF463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV493 ESRDG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYT or .MYT2 or .MYT3 or :3MYT;style chemicals stick;color identity;select .A:105 or .A:119 or .A:301 or .A:304 or .A:305 or .A:309 or .A:370 or .A:372 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Erythromycin | Ligand Info | |||||
| Structure Description | Crystal structure of human P450 3A4 in complex with erythromycin | PDB:2J0D | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [7] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSNPQ200 DPFVENTKKL210 LRFFFLSITV225 FPFLIPILEV235 LNICVFPREV 245 TNFLRKSVKR255 MKESRFLQLM275 IDSQNSHKAL290 SDLELVAQSI300 IFIFAGYETT 310 SSVLSFIMYE320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV350 LQMEYLDMVV 360 NETLRLFPIA370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA400 LHRDPKYWTE 410 PEKFLPERFS420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM450 NMKLALIRVL 460 QNFSFKPCKE470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ERY or .ERY2 or .ERY3 or :3ERY;style chemicals stick;color identity;select .A:57 or .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:211 or .A:213 or .A:220 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:370 or .A:371 or .A:372 or .A:374 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: COR-003 | Ligand Info | |||||
| Structure Description | Crystal structure of human P450 3A4 in complex with ketoconazole | PDB:2V0M | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [7] |
| PDB Sequence |
HGLFKKLGIP
39 GPTPLPFLGN49 ILSYHKGFCM59 FDMECHKKYG69 KVWGFYDGQQ79 PVLAITDPDM 89 IKTVLVKECY99 SVFTNRRPFG109 PVGFMKSAIS119 IAEDEEWKRL129 RSLLSPTFTS 139 GKLKEMVPII149 AQYGDVLVRN159 LRREAETGKP169 VTLKDVFGAY179 SMDVITSTSF 189 GVNIDSLNNP199 QDPFVENTKK209 LLRFDFLDPF219 FLSITVFPFL229 IPILEVLNIC 239 VFPREVTNFL249 RKSVKRMKES259 RLEDVDFLQL274 MIDSQALSDL293 ELVAQSIIFI 303 FAGYETTSSV313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA343 PPTYDTVLQM 353 EYLDMVVNET363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV393 VMIPSYALHR 403 DPKYWTEPEK413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI443 GMRFALMNMK 453 LALIRVLQNF463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV493 ESRDG |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLN or .KLN2 or .KLN3 or :3KLN;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:220 or .A:221 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:374 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.912
PHE57
3.143
ASP76
3.249
ARG105
3.603
ARG106
3.149
PHE108
3.611
MET114
4.474
SER119
2.416
ILE120
3.927
LEU210
3.504
LEU211
4.027
PHE213
3.488
ASP214
3.825
PHE215
4.026
LEU216
2.861
ASP217
4.043
PHE220
4.449
|
|||||
| Ligand Name: Mibefradil | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to a drug mibefradil | PDB:6OO9 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [8] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLRVDF271 LQLMIDSQNS286 HKALSDLELV 296 AQSIIFIFAG306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT 346 YDTVLQMEYL356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI 396 PSYALHRDPK406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR 446 FALMNMKLAL456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR 496
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWV or .MWV2 or .MWV3 or :3MWV;style chemicals stick;color identity;select .A:57 or .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:374 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
3.599
ARG105
4.093
ARG106
3.664
PHE108
3.314
SER119
2.891
ILE120
4.706
ARG212
3.191
PHE213
3.352
PHE215
3.566
ILE301
3.534
|
|||||
| Ligand Name: Tert-Butyl {6-Oxo-6-[(Pyridin-3-Ylmethyl)amino]hexyl}carbamate | Ligand Info | |||||
| Structure Description | Cytochrome P450 3A4 bound to imidazole and an inhibitor | PDB:4D6Z | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [9] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTQKHR268 VDFLQLMIDS278 QALSDLELVA 297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY 347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP 397 SYALHRDPKY407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF 447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESRD 497
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PK9 or .PK92 or .PK93 or :3PK9;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:482; 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: 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to a suicide substrate | PDB:6OOB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESVDFLQL274 MIDSQNSHKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWS or .MWS2 or .MWS3 or :3MWS;style chemicals stick;color identity;select .A:57 or .A:105 or .A:119 or .A:212 or .A:213 or .A:215 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:481; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BCZ | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [10] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDVDF271 LQLMIDSQNS281 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7Y or .D7Y2 or .D7Y3 or :3D7Y;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide | Ligand Info | |||||
| Structure Description | CYP3A4 bound to an inhibitor | PDB:7UFB | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [11] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDVDF271 LQLMIDSQNS281 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 RD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NJ0 or .NJ02 or .NJ03 or :3NJ0;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ritonavir metabolite M1 | Ligand Info | |||||
| Structure Description | Crystal Structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir | PDB:3TJS | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [12] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLFFLSITV225 FPFLIPILEV235 LNICVFPREV 245 TNFLRKSVKR255 MKESRLEHRV269 DFLQLMIDSQ279 NALSDLELVA297 QSIIFIFAGY 307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY347 DTVLQMEYLD 357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP397 SYALHRDPKY 407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF447 ALMNMKLALI 457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D0R or .D0R2 or .D0R3 or :3D0R;style chemicals stick;color identity;select .A:57 or .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
4.377
ARG105
4.016
PHE108
3.892
MET114
4.979
SER119
2.737
ILE120
4.717
LEU210
3.293
LEU211
4.954
PHE241
4.730
ILE300
4.421
ILE301
3.792
|
|||||
| Ligand Name: tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BDH | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [13] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFDPFF220 LSITVFPFLI230 PILEVLNICV240 FPREVTNFLR 250 KSVKRMKESD270 FLQLMIDSQN280 KALSDLELVA297 QSIIFIFAGY307 ETTSSVLSFI 317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY347 DTVLQMEYLD357 MVVNETLRLF 367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP397 SYALHRDPKY407 WTEPEKFLPE 417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF447 ALMNMKLALI457 RVLQNFSFKP 467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEV or .DEV2 or .DEV3 or :3DEV;style chemicals stick;color identity;select .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:203 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:369 or .A:370 or .A:371 or .A:442 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7UFC | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [11] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDVDF271 LQLMIDSQNS281 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NJO or .NJO2 or .NJO3 or :3NJO;style chemicals stick;color identity;select .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:212 or .A:213 or .A:215 or .A:224 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BD8 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [14] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDVDFLQ273 LMIDSQNSKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D81 or .D812 or .D813 or :3D81;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:210 or .A:211 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Butyl-6-(butylamino)-1H-benz(de)isoquinoline-1,3(2H)-dione | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to a substrate | PDB:8DYC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [15] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLEDRV269 DFLQLMIDSQ279 NSSHKALSDL 293 ELVAQSIIFI303 FAGYETTSSV313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA 343 PPTYDTVLQM353 EYLDMVVNET363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV 393 VMIPSYALHR403 DPKYWTEPEK413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI 443 GMRFALMNMK453 LALIRVLQNF463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV 493 ESRD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UC7 or .UC72 or .UC73 or :3UC7;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:106 or .A:107 or .A:108 or .A:109 or .A:215 or .A:220 or .A:223 or .A:224 or .A:227 or .A:230 or .A:370 or .A:371 or .A:372 or .A:374 or .A:481; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7UFE | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [11] |
| PDB Sequence |
GTHSHGLFKK
35 LGIPGPTPLP45 FLGNILSYHK55 GFCMFDMECH65 KKYGKVWGFY75 DGQQPVLAIT 85 DPDMIKTVLV95 KECYSVFTNR105 RPFGPVGFMK115 SAISIAEDEE125 WKRLRSLLSP 135 TFTSGKLKEM145 VPIIAQYGDV155 LVRNLRREAE165 TGKPVTLKDV175 FGAYSMDVIT 185 STSFGVNIDS195 LNNPQDPFVE205 NTKKLLRFDF215 LDPFFLSITV225 FPFLIPILEV 235 LNICVFPREV245 TNFLRKSVKR255 MKESRLHRVD270 FLQLMIDSQN280 SKALSDLELV 296 AQSIIFIFAG306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT 346 YDTVLQMEYL356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI 396 PSYALHRDPK406 YWTEPEKFLP416 ERFSAKNADN426 IDPYIYTPFG436 SGPRNCIGMR 446 FALMNMKLAL456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR 496
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXR or .NXR2 or .NXR3 or :3NXR;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
3.414
ARG106
3.366
PRO107
4.462
PHE108
3.384
MET114
4.884
SER119
2.759
ILE120
4.178
LEU210
3.603
LEU211
3.451
PHE213
3.411
|
|||||
| Ligand Name: N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5s)-1-Phenyl-5-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}octan-2-Yl]-L-Valinamide | Ligand Info | |||||
| Structure Description | Complex of human CYP3A4 with a desoxyritonavir analog | PDB:4K9W | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [16] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTRVDF271 LQLMIDSQNK288 ALSDLELVAQ 298 SIIFIFAGYE308 TTSSVLSFIM318 YELATHPDVQ328 QKLQEEIDAV338 LPNKAPPTYD 348 TVLQMEYLDM358 VVNETLRLFP368 IAMRLERVCK378 KDVEINGMFI388 PKGVVVMIPS 398 YALHRDPKYW408 TEPEKFLPER418 FSKKNKDNID428 PYIYTPFGSG438 PRNCIGMRFA 448 LMNMKLALIR458 VLQNFSFKPC468 KETQIPLKLS478 LGGLLQPEKP488 VVLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7AW or .7AW2 or .7AW3 or :37AW;style chemicals stick;color identity;select .A:50 or .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:215 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE50
4.924
TYR53
3.608
PHE57
3.914
ASP76
3.309
ARG105
3.831
ARG106
3.808
PHE108
3.753
MET114
4.626
SER119
3.484
ILE120
4.504
LEU210
3.673
LEU211
3.501
PHE213
3.626
PHE215
3.751
|
|||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BD7 | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [17] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESRLEDRVDF271 LQLMIDSQNS281 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 RD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7J or .D7J2 or .D7J3 or :3D7J;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | CYP3A4 bound to an inhibitor | PDB:7UF9 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [11] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKPFFLSITV225 FPFLIPILEV235 LNICVFPREV 245 TNFLRKSVKR255 MKEDFLQLMI276 DSHKALSDLE294 LVAQSIIFIF304 AGYETTSSVL 314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME354 YLDMVVNETL 364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD404 PKYWTEPEKF 414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL454 ALIRVLQNFS 464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NH0 or .NH02 or .NH03 or :3NH0;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:114 or .A:119 or .A:120 or .A:240 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:370 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 with the caged inhibitor | PDB:7KS8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [18] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKFLDPFFLS222 ITVFPFLIPI232 LEVLNICVFP 242 REVTNFLRKS252 VKRMKESRLE262 DVDFLQLMID277 SQNKALSDLE294 LVAQSIIFIF 304 AGYETTSSVL314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME 354 YLDMVVNETL364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD 404 PKYWTEPEKF414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL 454 ALIRVLQNFS464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SRD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8S or .X8S2 or .X8S3 or :3X8S;style chemicals stick;color identity;select .A:53 or .A:57 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:215 or .A:216 or .A:217 or .A:220 or .A:224 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:374 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.837
PHE57
3.205
ARG105
3.326
ARG106
3.455
PRO107
3.638
PHE108
3.208
SER119
3.071
ILE120
4.390
PHE215
3.312
LEU216
4.751
ASP217
3.625
PHE220
3.283
THR224
4.772
|
|||||
| Ligand Name: N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-(4-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}butyl)-L-Valinamide | Ligand Info | |||||
| Structure Description | Complex of CYP3A4 with a desoxyritonavir analog | PDB:4K9T | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [16] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTDFLQ273 LMIDSQALSD292 LELVAQSIIF 302 IFAGYETTSS312 VLSFIMYELA322 THPDVQQKLQ332 EEIDAVLPNK342 APPTYDTVLQ 352 MEYLDMVVNE362 TLRLFPIAMR372 LERVCKKDVE382 INGMFIPKGV392 VVMIPSYALH 402 RDPKYWTEPE412 KFLPERFSKK422 NKDNIDPYIY432 TPFGSGPRNC442 IGMRFALMNM 452 KLALIRVLQN462 FSFKPCKETQ472 IPLKLSLGGL482 LQPEKPVVLK492 VESRD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RD or .1RD2 or .1RD3 or :31RD;style chemicals stick;color identity;select .A:50 or .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:111 or .A:119 or .A:120 or .A:210 or .A:213 or .A:215 or .A:216 or .A:217 or .A:218 or .A:220 or .A:221 or .A:224 or .A:240 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE50
4.856
TYR53
3.394
PHE57
3.673
ASP76
3.682
ARG105
3.172
ARG106
3.213
PRO107
3.336
PHE108
2.709
VAL111
3.897
SER119
3.848
ILE120
3.773
LEU210
4.487
PHE213
3.738
PHE215
2.551
LEU216
3.697
ASP217
4.009
PRO218
4.660
PHE220
3.684
|
|||||
| Ligand Name: tert-butyl (2-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BD5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDVDFLQ273 LMIDSQNSKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D7M or .D7M2 or .D7M3 or :3D7M;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BD6 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [10] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESRLEDVDFL272 QLMIDSQNKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .80K or .80K2 or .80K3 or :380K;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:210 or .A:211 or .A:212 or .A:213 or .A:215 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl N-[(2S)-1-[(2R)-1-oxo-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate;2,6-dipyridin-2-ylpyridine;2-methyl-6-(6-methylpyridin-2-yl)pyridine;ruthenium | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 with the caged inhibitor | PDB:7KSA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [18] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KPFFLSITVF226 PFLIPILEVL236 NICVFPREVT 246 NFLRKSVKRM256 KEVDFLQLMI276 DSHKALSDLE294 LVAQSIIFIF304 AGYETTSSVL 314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME354 YLDMVVNETL 364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD404 PKYWTEPEKF 414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL454 ALIRVLQNFS 464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X8P or .X8P2 or .X8P3 or :3X8P;style chemicals stick;color identity;select .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:220 or .A:221 or .A:224 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:442 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
3.322
ASP76
4.453
ARG105
3.134
ARG106
3.174
PRO107
4.754
PHE108
3.182
SER119
3.101
ILE120
4.133
PHE220
3.493
LEU221
4.757
THR224
2.846
PHE241
3.476
ILE301
3.719
|
|||||
| Ligand Name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVS | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [19] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESRLRVDFLQ273 LMIDSQNHKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SAKNADNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X74 or .X742 or .X743 or :3X74;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
3.807
ARG106
3.899
PHE108
3.515
MET114
4.934
SER119
2.298
ILE120
4.161
LEU210
3.328
LEU211
2.947
PHE241
3.467
ILE300
4.820
ILE301
3.354
|
|||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | CYP3A4 bound to an inhibitor | PDB:7UFA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [11] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL236 NICVFPREVT 246 NFLRKSVKRM256 KESRLEDDFL272 QLMIDSQHKA289 LSDLELVAQS299 IIFIFAGYET 309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT349 VLQMEYLDMV 359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY399 ALHRDPKYWT 409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL449 MNMKLALIRV 459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESRD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NI6 or .NI62 or .NI63 or :3NI6;style chemicals stick;color identity;select .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:442 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
3.565
PHE108
3.536
MET114
4.275
SER119
2.553
ILE120
4.568
ARG212
4.619
PHE213
3.995
PHE215
3.611
PHE241
3.592
ILE300
3.043
|
|||||
| Ligand Name: Azamulin | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to a drug substrate | PDB:6OOA | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [8] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLPFFLSIT224 VFPFLIPILE234 VLNICVFPRE 244 VTNFLRKSVK254 RMKESRLRVD270 FLQLMIDSQN280 SSHKALSDLE294 LVAQSIIFIF 304 AGYETTSSVL314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME 354 YLDMVVNETL364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD 404 PKYWTEPEKF414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL 454 ALIRVLQNFS464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWY or .MWY2 or .MWY3 or :3MWY;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:210 or .A:241 or .A:301 or .A:304 or .A:305 or .A:307 or .A:308 or .A:309 or .A:370 or .A:372 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVK | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [19] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRHRVDFL272 QLMIDSQNSH287 KALSDLELVA 297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY 347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP 397 SYALHRDPKY407 WTEPEKFLPE417 RFSAKNADNI427 DPYIYTPFGS437 GPRNCIGMRF 447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7J or .X7J2 or .X7J3 or :3X7J;style chemicals stick;color identity;select .A:57 or .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:442 or .A:481 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
4.406
ARG105
4.723
PHE108
3.878
MET114
4.413
SER119
2.481
ILE120
3.950
LEU210
3.549
LEU211
3.843
PHE213
3.496
PHE241
3.377
ILE300
4.980
|
|||||
| Ligand Name: tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVI | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [19] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLPFFLSIT224 VFPFLIPILE234 VLNICVFPRE 244 VTNFLRKSVK254 RMKESRRVDF271 LQLMIDSQNS286 HKALSDLELV296 AQSIIFIFAG 306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT346 YDTVLQMEYL 356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI396 PSYALHRDPK 406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR446 FALMNMKLAL 456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR496 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7P or .X7P2 or .X7P3 or :3X7P;style chemicals stick;color identity;select .A:57 or .A:105 or .A:108 or .A:119 or .A:120 or .A:220 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:370 or .A:372 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BDI | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [20] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDRVD270 FLQLMIDSQN280 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 RD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DEJ or .DEJ2 or .DEJ3 or :3DEJ;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:373 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-Thiazol-5-Ylmethyl [(3s,6s)-6-{[n-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-L-Seryl]amino}octan-3-Yl]carbamate | Ligand Info | |||||
| Structure Description | Complex of CYP3A4 with a desoxyritonavir analog | PDB:4K9V | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [16] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESRLEDTVDF271 LQLMIDSQAL290 SDLELVAQSI 300 IFIFAGYETT310 SSVLSFIMYE320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV 350 LQMEYLDMVV360 NETLRLFPIA370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA 400 LHRDPKYWTE410 PEKFLPERFS420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM 450 NMKLALIRVL460 QNFSFKPCKE470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6AW or .6AW2 or .6AW3 or :36AW;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:213 or .A:215 or .A:224 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:371 or .A:372 or .A:374 or .A:442 or .A:481; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
3.452
PHE57
3.660
ASP76
2.995
ARG105
4.129
ARG106
3.462
PRO107
4.972
PHE108
3.554
SER119
3.070
ILE120
4.670
PHE213
3.738
PHE215
3.130
THR224
3.678
|
|||||
| Ligand Name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BDM | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [21] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKFDFLDPFF220 LSITVFPFLI230 PILEVLNICV 240 FPREVTNFLR250 KSVKRMKESR260 LEDVDFLQLM275 IDSQNSHKAL290 SDLELVAQSI 300 IFIFAGYETT310 SSVLSFIMYE320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV 350 LQMEYLDMVV360 NETLRLFPIA370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA 400 LHRDPKYWTE410 PEKFLPERFS420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM 450 NMKLALIRVL460 QNFSFKPCKE470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y83 or .Y832 or .Y833 or :3Y83;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:209 or .A:214 or .A:215 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 with the caged inhibitor | PDB:7UAZ | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [22] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVEND217 PFFLSITVFP227 FLIPILEVLN237 ICVFPREVTN 247 FLRKSVKRMK257 ESHRVDFLQL274 MIDSKALSDL293 ELVAQSIIFI303 FAGYETTSSV 313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA343 PPTYDTVLQM353 EYLDMVVNET 363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV393 VMIPSYALHR403 DPKYWTEPEK 413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI443 GMRFALMNMK453 LALIRVLQNF 463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV493 ESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O3L or .O3L2 or .O3L3 or :3O3L;style chemicals stick;color identity;select .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:220 or .A:224 or .A:301 or .A:305 or .A:309 or .A:369 or .A:371 or .A:372 or .A:374 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl N-[(2S)-1-[(2S)-1-oxo-3-phenyl-1-[3-(2H-pyridin-2-id-3-yl)propylamino]propan-2-yl]sulfanyl-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVJ | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [19] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDPFF220 LSITVFPFLI230 PILEVLNNFL249 RKSVKDFLQL274 MIDSQNKALS 291 DLELVAQSII301 FIFAGYETTS311 SVLSFIMYEL321 ATHPDVQQKL331 QEEIDAVLPN 341 KAPPTYDTVL351 QMEYLDMVVN361 ETLRLFPIAM371 RLERVCKKDV381 EINGMFIPKG 391 VVVMIPSYAL401 HRDPKYWTEP411 EKFLPERFSK421 KNKDNIDPYI431 YTPFGSGPRN 441 CIGMRFALMN451 MKLALIRVLQ461 NFSFKPCKET471 QIPLKLSLGG481 LLQPEKPVVL 491 KVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7M or .X7M2 or .X7M3 or :3X7M;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVO | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [19] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRHRVDFLQL274 MIDSQNSHKA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X6S or .X6S2 or .X6S3 or :3X6S;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to an inhibitor | PDB:6BDK | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [10] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDVDF271 LQLMIDSQNS286 HKALSDLELV 296 AQSIIFIFAG306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT 346 YDTVLQMEYL356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI 396 PSYALHRDPK406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR 446 FALMNMKLAL456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR 496 D
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJ1 or .DJ12 or .DJ13 or :3DJ1;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7UFF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [11] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLVDFLQLM275 IDSQNSKALS291 DLELVAQSII 301 FIFAGYETTS311 SVLSFIMYEL321 ATHPDVQQKL331 QEEIDAVLPN341 KAPPTYDTVL 351 QMEYLDMVVN361 ETLRLFPIAM371 RLERVCKKDV381 EINGMFIPKG391 VVVMIPSYAL 401 HRDPKYWTEP411 EKFLPERFSA421 KNADNIDPYI431 YTPFGSGPRN441 CIGMRFALMN 451 MKLALIRVLQ461 NFSFKPCKET471 QIPLKLSLGG481 LLQPEKPVVL491 KVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYF or .NYF2 or .NYF3 or :3NYF;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:215 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.187
PHE57
3.403
ASP76
3.758
ARG105
3.839
ARG106
3.349
PRO107
4.679
PHE108
3.275
MET114
4.731
SER119
2.458
ILE120
3.745
LEU210
4.162
LEU211
3.618
PHE213
3.488
|
|||||
| Ligand Name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVN | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [19] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SHRVDFLQLM275 IDSQNLSDLE294 LVAQSIIFIF 304 AGYETTSSVL314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME 354 YLDMVVNETL364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD 404 PKYWTEPEKF414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL 454 ALIRVLQNFS464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X6V or .X6V2 or .X6V3 or :3X6V;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:370 or .A:372 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5r)-5-{[(1,3-Oxazol-5-Ylmethoxy)carbonyl]amino}-1,6-Diphenylhexan-2-Yl]-L-Valinamide | Ligand Info | |||||
| Structure Description | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | PDB:4I4G | ||||
| Method | X-ray diffraction | Resolution | 2.72 Å | Mutation | No | [23] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDTRV269 DFLQLMIDSQ279 NALSDLELVA 297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY 347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP 397 SYALHRDPKY407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF 447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z8Z or .Z8Z2 or .Z8Z3 or :3Z8Z;style chemicals stick;color identity;select .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:215 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR53
4.398
PHE57
4.045
ASP76
3.094
ARG105
3.705
ARG106
3.535
PHE108
3.550
MET114
4.286
SER119
2.837
ILE120
3.693
LEU210
3.385
LEU211
3.529
PHE213
3.443
PHE215
4.896
|
|||||
| Ligand Name: tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVP | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [19] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KDFLDPFFLS222 ITVFPFLIPI232 LEVLNICVFP 242 REVTNFLRKS252 VKRMKESRLE262 DVDFLQLMID277 SQNKALSDLE294 LVAQSIIFIF 304 AGYETTSSVL314 SFIMYELATH324 PDVQQKLQEE334 IDAVLPNKAP344 PTYDTVLQME 354 YLDMVVNETL364 RLFPIAMRLE374 RVCKKDVEIN384 GMFIPKGVVV394 MIPSYALHRD 404 PKYWTEPEKF414 LPERFSKKNK424 DNIDPYIYTP434 FGSGPRNCIG444 MRFALMNMKL 454 ALIRVLQNFS464 FKPCKETQIP474 LKLSLGGLLQ484 PEKPVVLKVE494 SRD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X6J or .X6J2 or .X6J3 or :3X6J;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVQ | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [19] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRHRVDFLQL274 MIDSQNALSD292 LELVAQSIIF 302 IFAGYETTSS312 VLSFIMYELA322 THPDVQQKLQ332 EEIDAVLPNK342 APPTYDTVLQ 352 MEYLDMVVNE362 TLRLFPIAMR372 LERVCKKDVE382 INGMFIPKGV392 VVMIPSYALH 402 RDPKYWTEPE412 KFLPERFSKK422 NKDNIDPYIY432 TPFGSGPRNC442 IGMRFALMNM 452 KLALIRVLQN462 FSFKPCKETQ472 IPLKLSLGGL482 LQPEKPVVLK492 VESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X7D or .X7D2 or .X7D3 or :3X7D;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
3.257
ARG106
2.739
PRO107
4.490
PHE108
3.675
MET114
4.768
SER119
2.352
ILE120
3.071
LEU210
4.209
LEU211
3.682
PHE241
3.528
|
|||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVM | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [19] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKFLDPFFLS222 ITVFPFLIPI232 LEVLNICVFP 242 REVTNFLRKS252 VKRMKESRLE262 DVDFLQLMID277 SQNSHKALSD292 LELVAQSIIF 302 IFAGYETTSS312 VLSFIMYELA322 THPDVQQKLQ332 EEIDAVLPNK342 APPTYDTVLQ 352 MEYLDMVVNE362 TLRLFPIAMR372 LERVCKKDVE382 INGMFIPKGV392 VVMIPSYALH 402 RDPKYWTEPE412 KFLPERFSKK422 NKDNIDPYIY432 TPFGSGPRNC442 IGMRFALMNM 452 KLALIRVLQN462 FSFKPCKETQ472 IPLKLSLGGL482 LQPEKPVVLK492 VESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X71 or .X712 or .X713 or :3X71;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-Thiazol-5-Ylmethyl [(2r,5r)-5-{[(2s)-2-Methylbutanoyl]amino}-1,6-Diphenylhexan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Complex of human CYP3A4 with a desoxyritonavir analog | PDB:4K9X | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [16] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PNTKKLLDFL216 DPFFLSITVF226 PFLIPILEVL236 NICVFPREVT 246 NFLRKSVKRM256 KESRLEDTRV269 DFLQLMIDSQ279 NALSDLELVA297 QSIIFIFAGY 307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY347 DTVLQMEYLD 357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP397 SYALHRDPKY 407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF447 ALMNMKLALI 457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8AW or .8AW2 or .8AW3 or :38AW;style chemicals stick;color identity;select .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tert-Butyl [(2s)-1-(1h-Indol-3-Yl)-3-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)propan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Cytochrome P450 3A4 bound to an inhibitor | PDB:4D7D | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [9] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTHRVD270 FLQLMIDSQN280 ALSDLELVAQ 298 SIIFIFAGYE308 TTSSVLSFIM318 YELATHPDVQ328 QKLQEEIDAV338 LPNKAPPTYD 348 TVLQMEYLDM358 VVNETLRLFP368 IAMRLERVCK378 KDVEINGMFI388 PKGVVVMIPS 398 YALHRDPKYW408 TEPEKFLPER418 FSKKNKDNID428 PYIYTPFGSG438 PRNCIGMRFA 448 LMNMKLALIR458 VLQNFSFKPC468 KETQIPLKLS478 LGGLLQPEKP488 VVLKVESRD |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PKT or .PKT2 or .PKT3 or :3PKT;style chemicals stick;color identity;select .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:240 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:369 or .A:370 or .A:372 or .A:442 or .A:482; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 with the caged inhibitor | PDB:7UAY | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [22] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVDPFF220 LSITVFPFLI230 PILEVLNICV240 FPREVTNFLR 250 KSVKRMKESD270 FLQLMIDSAL290 SDLELVAQSI300 IFIFAGYETT310 SSVLSFIMYE 320 LATHPDVQQK330 LQEEIDAVLP340 NKAPPTYDTV350 LQMEYLDMVV360 NETLRLFPIA 370 MRLERVCKKD380 VEINGMFIPK390 GVVVMIPSYA400 LHRDPKYWTE410 PEKFLPERFS 420 KKNKDNIDPY430 IYTPFGSGPR440 NCIGMRFALM450 NMKLALIRVL460 QNFSFKPCKE 470 TQIPLKLSLG480 GLLQPEKPVV490 LKVESR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O39 or .O392 or .O393 or :3O39;style chemicals stick;color identity;select .A:57 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:119 or .A:217 or .A:220 or .A:221 or .A:223 or .A:224 or .A:240 or .A:241 or .A:301 or .A:305 or .A:309 or .A:374 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
4.162
ARG105
3.633
ARG106
3.216
PRO107
4.980
PHE108
2.780
GLY109
3.389
SER119
3.724
ASP217
2.627
PHE220
3.094
LEU221
3.531
ILE223
3.873
|
|||||
| Ligand Name: tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7KVH | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | No | [19] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLRVDFLQL274 MIDSQNALSD292 LELVAQSIIF 302 IFAGYETTSS312 VLSFIMYELA322 THPDVQQKLQ332 EEIDAVLPNK342 APPTYDTVLQ 352 MEYLDMVVNE362 TLRLFPIAMR372 LERVCKKDVE382 INGMFIPKGV392 VVMIPSYALH 402 RDPKYWTEPE412 KFLPERFSKK422 NKDNIDPYIY432 TPFGSGPRNC442 IGMRFALMNM 452 KLALIRVLQN462 FSFKPCKETQ472 IPLKLSLGGL482 LQPEKPVVLK492 VESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X5Y or .X5Y2 or .X5Y3 or :3X5Y;style chemicals stick;color identity;select .A:57 or .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tert-Butyl [(2s)-1-({3-Oxo-3-[(Pyridin-3-Ylmethyl)amino]propyl}sulfanyl)-3-Phenylpropan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Cytochrome P450 3A4 bound to an inhibitor | PDB:4D78 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [9] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDTHR268 VDFLQLMIDS278 QALSDLELVA 297 QSIIFIFAGY307 ETTSSVLSFI317 MYELATHPDV327 QQKLQEEIDA337 VLPNKAPPTY 347 DTVLQMEYLD357 MVVNETLRLF367 PIAMRLERVC377 KKDVEINGMF387 IPKGVVVMIP 397 SYALHRDPKY407 WTEPEKFLPE417 RFSKKNKDNI427 DPYIYTPFGS437 GPRNCIGMRF 447 ALMNMKLALI457 RVLQNFSFKP467 CKETQIPLKL477 SLGGLLQPEK487 PVVLKVESRD 497
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J9K or .J9K2 or .J9K3 or :3J9K;style chemicals stick;color identity;select .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:369 or .A:370 or .A:442 or .A:481 or .A:482; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
3.812
PHE108
3.264
MET114
4.415
SER119
3.965
ILE120
3.788
LEU210
4.084
LEU211
3.689
PHE213
4.581
PHE241
4.288
ILE300
4.745
|
|||||
| Ligand Name: N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2s,5s)-5-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}hexan-2-Yl]-D-Valinamide | Ligand Info | |||||
| Structure Description | Complex of human CYP3A4 with a desoxyritonavir analog | PDB:4K9U | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [16] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLDPFFLS222 ITVFPFLIPI232 LEVLNICVFP 242 REVTNFLRKS252 VKRMKESRLE262 DDFLQLMIDS278 QNALSDLELV296 AQSIIFIFAG 306 YETTSSVLSF316 IMYELATHPD326 VQQKLQEEID336 AVLPNKAPPT346 YDTVLQMEYL 356 DMVVNETLRL366 FPIAMRLERV376 CKKDVEINGM386 FIPKGVVVMI396 PSYALHRDPK 406 YWTEPEKFLP416 ERFSKKNKDN426 IDPYIYTPFG436 SGPRNCIGMR446 FALMNMKLAL 456 IRVLQNFSFK466 PCKETQIPLK476 LSLGGLLQPE486 KPVVLKVESR496 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5AW or .5AW2 or .5AW3 or :35AW;style chemicals stick;color identity;select .A:105 or .A:108 or .A:114 or .A:119 or .A:120 or .A:208 or .A:209 or .A:216 or .A:217 or .A:220 or .A:221 or .A:240 or .A:241 or .A:301 or .A:304 or .A:305 or .A:308 or .A:309 or .A:369 or .A:442 or .A:480 or .A:481 or .A:482 or .A:484; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG105
4.282
PHE108
3.518
MET114
4.839
SER119
3.316
ILE120
3.730
LYS208
3.060
LYS209
3.129
LEU216
3.207
ASP217
2.976
PHE220
2.824
LEU221
4.981
VAL240
3.339
|
|||||
| Ligand Name: (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide | Ligand Info | |||||
| Structure Description | Human CYP3A4 bound to an inhibitor | PDB:7UFD | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [11] |
| PDB Sequence |
THSHGLFKKL
36 GIPGPTPLPF46 LGNILSYHKG56 FCMFDMECHK66 KYGKVWGFYD76 GQQPVLAITD 86 PDMIKTVLVK96 ECYSVFTNRR106 PFGPVGFMKS116 AISIAEDEEW126 KRLRSLLSPT 136 FTSGKLKEMV146 PIIAQYGDVL156 VRNLRREAET166 GKPVTLKDVF176 GAYSMDVITS 186 TSFGVNIDSL196 NNPQDPFVEN206 TKKLLRFDFL216 DPFFLSITVF226 PFLIPILEVL 236 NICVFPREVT246 NFLRKSVKRM256 KESRLEDVDF271 LQLMIDSQNS281 SHKALSDLEL 295 VAQSIIFIFA305 GYETTSSVLS315 FIMYELATHP325 DVQQKLQEEI335 DAVLPNKAPP 345 TYDTVLQMEY355 LDMVVNETLR365 LFPIAMRLER375 VCKKDVEING385 MFIPKGVVVM 395 IPSYALHRDP405 KYWTEPEKFL415 PERFSKKNKD425 NIDPYIYTPF435 GSGPRNCIGM 445 RFALMNMKLA455 LIRVLQNFSF465 KPCKETQIPL475 KLSLGGLLQP485 EKPVVLKVES 495 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T0K or .T0K2 or .T0K3 or :3T0K;style chemicals stick;color identity;select .A:57 or .A:76 or .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:224 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE57
4.480
ASP76
4.513
ARG105
3.549
ARG106
3.204
PRO107
4.592
PHE108
3.396
SER119
2.608
ILE120
3.541
ARG212
3.920
PHE213
3.617
PHE215
3.445
|
|||||
| Ligand Name: Pyridin-3-Ylmethyl [(2r,5s)-5-{[n-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-D-Valyl]amino}-1,6-Diphenylhexan-2-Yl]carbamate | Ligand Info | |||||
| Structure Description | Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | PDB:4I4H | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [23] |
| PDB Sequence |
SHGLFKKLGI
38 PGPTPLPFLG48 NILSYHKGFC58 MFDMECHKKY68 GKVWGFYDGQ78 QPVLAITDPD 88 MIKTVLVKEC98 YSVFTNRRPF108 GPVGFMKSAI118 SIAEDEEWKR128 LRSLLSPTFT 138 SGKLKEMVPI148 IAQYGDVLVR158 NLRREAETGK168 PVTLKDVFGA178 YSMDVITSTS 188 FGVNIDSLNN198 PQDPFVENTK208 KLLRFDFLDP218 FFLSITVFPF228 LIPILEVLNI 238 CVFPREVTNF248 LRKSVKRMKE258 SRLEDTRVDF271 LQLMIDSQNA289 LSDLELVAQS 299 IIFIFAGYET309 TSSVLSFIMY319 ELATHPDVQQ329 KLQEEIDAVL339 PNKAPPTYDT 349 VLQMEYLDMV359 VNETLRLFPI369 AMRLERVCKK379 DVEINGMFIP389 KGVVVMIPSY 399 ALHRDPKYWT409 EPEKFLPERF419 SKKNKDNIDP429 YIYTPFGSGP439 RNCIGMRFAL 449 MNMKLALIRV459 LQNFSFKPCK469 ETQIPLKLSL479 GGLLQPEKPV489 VLKVESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z9Z or .Z9Z2 or .Z9Z3 or :3Z9Z;style chemicals stick;color identity;select .A:50 or .A:53 or .A:57 or .A:76 or .A:105 or .A:106 or .A:108 or .A:114 or .A:119 or .A:120 or .A:210 or .A:211 or .A:213 or .A:215 or .A:224 or .A:241 or .A:300 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374 or .A:442 or .A:481; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE50
4.592
TYR53
4.375
PHE57
4.142
ASP76
3.592
ARG105
4.241
ARG106
3.247
PHE108
3.183
MET114
4.402
SER119
2.528
ILE120
3.874
LEU210
3.201
LEU211
3.459
PHE213
2.734
PHE215
3.131
|
|||||
| Ligand Name: 17alpha-hydroxy-7alpha-[(2Z)-4-(17beta-hydroxy-3-oxo-8alpha-androst-4-en-7beta-yl)but-2-en-1-yl]-8alpha,10alpha,13alpha,14beta-androst-4-en-3-one | Ligand Info | |||||
| Structure Description | Crystal structure of human CYP3A4 bound to the testosterone dimer | PDB:7LXL | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [24] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLDPFFLS222 ITVFPFLIPI232 LEVLNICVFP 242 REVTNFLRKS252 VKRMKESQKH267 RVDFLQLMID277 SQNHKALSDL293 ELVAQSIIFI 303 FAGYETTSSV313 LSFIMYELAT323 HPDVQQKLQE333 EIDAVLPNKA343 PPTYDTVLQM 353 EYLDMVVNET363 LRLFPIAMRL373 ERVCKKDVEI383 NGMFIPKGVV393 VMIPSYALHR 403 DPKYWTEPEK413 FLPERFSKKN423 KDNIDPYIYT433 PFGSGPRNCI443 GMRFALMNMK 453 LALIRVLQNF463 SFKPCKETQI473 PLKLSLGGLL483 QPEKPVVLKV493 ESR |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YNV or .YNV2 or .YNV3 or :3YNV;style chemicals stick;color identity;select .A:105 or .A:108 or .A:119 or .A:120 or .A:220 or .A:241 or .A:301 or .A:304 or .A:305 or .A:306 or .A:309 or .A:369 or .A:370 or .A:372 or .A:374; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (8r)-3,3-Difluoro-8-[4-Fluoro-3-(Pyridin-3-Yl)phenyl]-8-(4-Methoxy-3-Methylphenyl)-2,3,4,8-Tetrahydroimidazo[1,5-A]pyrimidin-6-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of CYP3A4 in complex with an inhibitor | PDB:4NY4 | ||||
| Method | X-ray diffraction | Resolution | 2.95 Å | Mutation | No | [25] |
| PDB Sequence |
HSHGLFKKLG
37 IPGPTPLPFL47 GNILSYHKGF57 CMFDMECHKK67 YGKVWGFYDG77 QQPVLAITDP 87 DMIKTVLVKE97 CYSVFTNRRP107 FGPVGFMKSA117 ISIAEDEEWK127 RLRSLLSPTF 137 TSGKLKEMVP147 IIAQYGDVLV157 RNLRREAETG167 KPVTLKDVFG177 AYSMDVITST 187 SFGVNIDSLN197 NPQDPFVENT207 KKLLRFDFLD217 PFFLSITVFP227 FLIPILEVLN 237 ICVFPREVTN247 FLRKSVKRMK257 ESRLEDTQFL272 QLMIDSQSHK288 ALSDLELVAQ 298 SIIFIFAGYE308 TTSSVLSFIM318 YELATHPDVQ328 QKLQEEIDAV338 LPNKAPPTYD 348 TVLQMEYLDM358 VVNETLRLFP368 IAMRLERVCK378 KDVEINGMFI388 PKGVVVMIPS 398 YALHRDPKYW408 TEPEKFLPER418 FSKKNKDNID428 PYIYTPFGSG438 PRNCIGMRFA 448 LMNMKLALIR458 VLQNFSFKPC468 KETQIPLKLS478 LGGLLQPEKP488 VVLKVESRDG 498
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2QH or .2QH2 or .2QH3 or :32QH;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:119 or .A:120 or .A:212 or .A:213 or .A:215 or .A:241 or .A:301 or .A:304 or .A:305 or .A:309 or .A:369 or .A:370 or .A:374 or .A:442; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and mechanistic insights into the interaction of cytochrome P4503A4 with bromoergocryptine, a type I ligand. J Biol Chem. 2012 Jan 27;287(5):3510-7. | ||||
| REF 2 | Anion-Dependent Stimulation of CYP3A4 Monooxygenase. Biochemistry. 2015 Jul 7;54(26):4083-96. | ||||
| REF 3 | Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria. Cell Chem Biol. 2017 Oct 19;24(10):1259-1275.e6. | ||||
| REF 4 | Structural basis for regiospecific midazolam oxidation by human cytochrome P450 3A4. Proc Natl Acad Sci U S A. 2017 Jan 17;114(3):486-491. | ||||
| REF 5 | Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir. Proc Natl Acad Sci U S A. 2010 Oct 26;107(43):18422-7. | ||||
| REF 6 | Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone. Science. 2004 Jul 30;305(5684):683-6. | ||||
| REF 7 | Structural basis for ligand promiscuity in cytochrome P450 3A4. Proc Natl Acad Sci U S A. 2006 Sep 12;103(37):13682-7. | ||||
| REF 8 | Structural Insights into the Interaction of Cytochrome P450 3A4 with Suicide Substrates: Mibefradil, Azamulin and 6',7'-Dihydroxybergamottin. Int J Mol Sci. 2019 Aug 30;20(17):4245. | ||||
| REF 9 | Structure-Based Inhibitor Design for Evaluation of a CYP3A4 Pharmacophore Model. J Med Chem. 2016 May 12;59(9):4210-20. | ||||
| REF 10 | Inhibition of Human CYP3A4 by Rationally Designed Ritonavir-Like Compounds: Impact and Interplay of the Side Group Functionalities. Mol Pharm. 2018 Jan 2;15(1):279-288. | ||||
| REF 11 | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci. 2022 Jun 30;23(13):7291. | ||||
| REF 12 | Interaction of human cytochrome P4503A4 with ritonavir analogs. Arch Biochem Biophys. 2012 Apr 15;520(2):108-16. | ||||
| REF 13 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay | ||||
| REF 14 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay | ||||
| REF 15 | Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site. Int J Mol Sci. 2022 Oct 20;23(20):12591. | ||||
| REF 16 | Dissecting cytochrome P450 3A4-ligand interactions using ritonavir analogues. Biochemistry. 2013 Jul 2;52(26):4474-81. | ||||
| REF 17 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay | ||||
| REF 18 | Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4. J Am Chem Soc. 2021 Jun 23;143(24):9191-9205. | ||||
| REF 19 | Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength. Int J Mol Sci. 2021 Jan 16;22(2):852. | ||||
| REF 20 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay | ||||
| REF 21 | Interaction of the rationally designed ritonavir-like inhibitors with human cytochrome P450 3A4: Impact of the side group interplay | ||||
| REF 22 | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg Chem. 2022 Sep 5;61(35):13673-13677. | ||||
| REF 23 | Pyridine-substituted desoxyritonavir is a more potent inhibitor of cytochrome P450 3A4 than ritonavir. J Med Chem. 2013 May 9;56(9):3733-41. | ||||
| REF 24 | Innovative C(2)-symmetric testosterone and androstenedione dimers: Design, synthesis, biological evaluation on prostate cancer cell lines and binding study to recombinant CYP3A4. Eur J Med Chem. 2021 Aug 5;220:113496. | ||||
| REF 25 | Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today. 2014 Jul;19(7):905-11. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.