Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89041 | Target Info | |||
| Target Name | Steroid 17-alpha-monooxygenase (S17AH) | ||||
| Synonyms | Steroid 17-alpha-hydroxylase/17,20 lyase; P450c17; P450-C17; P450 17; CYPXVII; CYP17A1; CYP 17; 17 alpha-Hydroxylase/C17-20-lyase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CYP17A1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Abiraterone | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone | PDB:6WR1 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
KSLLSLPLVG
38 SLPFLPRHGH48 MHNYFFKLQK58 KYGPIYSVRM68 GTKTTVIVGH78 HQLAKEVLIK 88 KGKDFSGRPQ98 MATLDIASNN108 RKGIAFADSG118 AHWQLHRRLA128 MATFALFKKL 142 EKIICQEIST152 LCDMLATHNG162 QSIDISFPVF172 VAVTNVISLI182 CFNTSYKNGD 192 PELNVIQNYN202 EGIIDNLSKD212 SLVDLVPWLK222 IFPNKTLEKL232 KSHVKIRNDL 242 LNKILENYKE252 KFRSDSITNM262 LDTLMQAKMN272 SDSELLSDNH291 ILTTIGDIFG 301 AGVETTTSVV311 KWTLAFLLHN321 PQVKKKLYEE331 IDQNVGFSRT341 PTISDRNRLL 351 LLEATIREVL361 RLRPVAPMLI371 PHKANVDSSI381 GEFAVDKGTE391 VIINLWALHH 401 NEKEWHQPDQ411 FMPERFLNPA421 GTQLISPSVS431 YLPFGAGPRS441 CIGEILARQE 451 LFLIMAWLLQ461 RFDLEVPDDG471 QLPSLEGIPK481 VVFLIDSFKV491 KIKVRQAWRE 501
|
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ALA105
4.531
ALA113
2.600
PHE114
2.778
ILE198
4.614
TYR201
2.365
ASN202
1.978
GLU203
4.941
ILE205
2.475
ILE206
2.458
LEU209
3.262
ARG239
2.570
GLY297
3.134
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Pregnenolone | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate pregnenolone | PDB:4NKW | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDILSNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDSELLSD289 NHILTTIGDI 299 FGAGVETTTS309 VVKWTLAFLL319 HNPQVKKKLY329 EEIDQNVGFS339 RTPTISDRNR 349 LLLLEATIRE359 VLRLRPVAPM369 LIPHKANVDS379 SIGEFAVDKG389 TEVIINLWAL 399 HHNEKEWHQP409 DQFMPERFLN419 PAGTQLISPS429 VSYLPFGAGP439 RSCIGEILAR 449 QELFLIMAWL459 LQRFDLEVPD469 DGQLPSLEGI479 PKVVFLIDSF489 KVKIKVRQAW 499 REAQ
|
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|
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LEU105
2.231
ALA113
2.748
PHE114
2.500
TYR201
3.582
ASN202
1.820
ILE205
2.097
ILE206
2.652
LEU209
2.808
LEU214
4.835
ARG239
2.863
GLY297
3.655
ASP298
2.675
|
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| Ligand Name: Hydroxyprogesterone | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxyprogesterone | PDB:4NKY | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [2] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDILSNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDQKL 142 EKIICQEIST152 LCDMLATHNG162 QSIDISFPVF172 VAVTNVISLI182 CFNTSYKNGD 192 PELNVIQNYN202 EGIIDNLSKD212 SLVDLVPWLK222 IFPNKTLEKL232 KSHVKIRNDL 242 LNKILENYKE252 KFRSDSITNM262 LDTLMQAKMN272 SDSELLSDNH291 ILTTIGDIFG 301 AGVETTTSVV311 KWTLAFLLHN321 PQVKKKLYEE331 IDQNVGFSRT341 PTISDRNRLL 351 LLEATIREVL361 RLRPVAPMLI371 PHKANVDSSI381 GEFAVDKGTE391 VIINLWALHH 401 NEKEWHQPDQ411 FMPERFLNPA421 GTQLISPSVS431 YLPFGAGPRS441 CIGEILARQE 451 LFLIMAWLLQ461 RFDLEVPDDG471 QLPSLEGIPK481 VVFLIDSFKV491 KIKVRQAWRE 501 AQ
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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 .3QZ or .3QZ2 or .3QZ3 or :33QZ;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:214 or .A:239 or .A:297 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU105
2.255
ALA113
2.651
PHE114
2.316
TYR201
4.105
ASN202
2.882
ILE205
2.551
ILE206
2.717
LEU209
3.136
LEU214
4.842
ARG239
2.902
GLY297
3.716
|
|||||
| Ligand Name: Progesterone | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate progesterone | PDB:4NKX | ||||
| Method | X-ray diffraction | Resolution | 2.79 Å | Mutation | Yes | [2] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDILSNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSQDSELLS288 DNHILTTIGD 298 IFGAGVETTT308 SVVKWTLAFL318 LHNPQVKKKL328 YEEIDQNVGF338 SRTPTISDRN 348 RLLLLEATIR358 EVLRLRPVAP368 MLIPHKANVD378 SSIGEFAVDK388 GTEVIINLWA 398 LHHNEKEWHQ408 PDQFMPERFL418 NPAGTQLISP428 SVSYLPFGAG438 PRSCIGEILA 448 RQELFLIMAW458 LLQRFDLEVP468 DDGQLPSLEG478 IPKVVFLIDS488 FKVKIKVRQA 498 WREAQA
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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 .STR or .STR2 or .STR3 or :3STR;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:239 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU105
2.521
ALA113
2.861
PHE114
2.066
TYR201
3.977
ASN202
2.819
ILE205
2.583
ILE206
2.355
LEU209
3.215
ARG239
3.181
GLY297
3.126
ASP298
2.258
|
|||||
| Ligand Name: TOK-001 | Ligand Info | |||||
| Structure Description | Human Cytochrome P450 17A1 in complex with TOK-001 | PDB:3SWZ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
SLLSLPLVGS
39 LPFLPRHGHM49 HNNFFKLQKK59 YGPIYSVRMG69 TKTTVIVGHH79 QLAKEVLIKK 89 GKDFSGRPQM99 ATLDIASNNR109 KGIAFADSGA119 HWQLHRRLAM129 ATFALFKDGD 139 QKLEKIICQE149 ISTLCDMLAT159 HNGQSIDISF169 PVFVAVTNVI179 SLICFNTSYK 189 NGDPELNVIQ199 NYNEGIIDNL209 SKDSLVDLVP219 WLKIFPNKTL229 EKLKSHVKIR 239 NDLLNKILEN249 YKEKFRSDSI259 TNMLDTLMQA269 KMNSDNGDQD283 SELLSDNHIL 293 TTIGDIFGAG303 VETTTSVVKW313 TLAFLLHNPQ323 VKKKLYEEID333 QNVGFSRTPT 343 ISDRNRLLLL353 EATIREVLRL363 RPVAPMLIPH373 KANVDSSIGE383 FAVDKGTEVI 393 INLWALHHNE403 KEWHQPDQFM413 PERFLNPAGT423 QLISPSVSYL433 PFGAGPRSCI 443 GEILARQELF453 LIMAWLLQRF463 DLEVPDDGQL473 PSLEGIPKVV483 FLIDSFKVKI 493 KVRQAWREAQ503 A
|
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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 .TOK or .TOK2 or .TOK3 or :3TOK;style chemicals stick;color identity;select .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 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
|
ALA113
3.620
PHE114
3.541
TYR201
3.729
ASN202
2.384
ILE205
3.446
ILE206
4.029
LEU209
3.945
ARG239
4.102
GLY297
3.917
ASP298
3.735
|
|||||
| Ligand Name: Seviteronel | Ligand Info | |||||
| Structure Description | Human cytochrome P450 17A1 bound to inhibitor VT-464 | PDB:5IRV | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [4] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDNGPDQD283 SELLSDNHIL 293 TTIGDIFGAG303 VETTTSVVKW313 TLAFLLHNPQ323 VKKKLYEEID333 QNVGFSRTPT 343 ISDRNRLLLL353 EATIREVLRL363 RPVAPMLIPH373 KANVDSSIGE383 FAVDKGTEVI 393 INLWALHHNE403 KEWHQPDQFM413 PERFLNPAGT423 QLISPSVSYL433 PFGAGPRSCI 443 GEILARQELF453 LIMAWLLQRF463 DLEVPDDGQL473 PSLEGIPKVV483 FLIDSFKVKI 493 KVRQAWREAQ503 A
|
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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 .6D8 or .6D82 or .6D83 or :36D8;style chemicals stick;color identity;select .A:105 or .A:106 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:214 or .A:236 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:303 or .A:305 or .A:306 or .A:366 or .A:367 or .A:370 or .A:371 or .A:442 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
2.323
SER106
4.543
ALA113
2.971
PHE114
2.782
TYR201
4.802
ASN202
2.753
ILE205
2.609
ILE206
2.097
LEU209
3.503
LEU214
2.956
VAL236
4.692
ARG239
2.411
GLY297
3.726
|
|||||
| Ligand Name: 17alpha-hydroxypregnenolone | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxypregnenolone | PDB:4NKZ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDILSNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDQKL 142 EKIICQEIST152 LCDMLATHNG162 QSIDISFPVF172 VAVTNVISLI182 CFNTSYKNGD 192 PELNVIQNYN202 EGIIDNLSKD212 SLVDLVPWLK222 IFPNKTLEKL232 KSHVKIRNDL 242 LNKILENYKE252 KFRSDSITNM262 LDTLMQAKMN272 SDSELLSDNH291 ILTTIGDIFG 301 AGVETTTSVV311 KWTLAFLLHN321 PQVKKKLYEE331 IDQNVGFSRT341 PTISDRNRLL 351 LLEATIREVL361 RLRPVAPMLI371 PHKANVDSSI381 GEFAVDKGTE391 VIINLWALHH 401 NEKEWHQPDQ411 FMPERFLNPA421 GTQLISPSVS431 YLPFGAGPRS441 CIGEILARQE 451 LFLIMAWLLQ461 RFDLEVPDDG471 QLPSLEGIPK481 VVFLIDSFKV491 KIKVRQAWRE 501 AQA
|
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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 .LZZ or .LZZ2 or .LZZ3 or :3LZZ;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:214 or .A:239 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU105
2.438
ALA113
2.497
PHE114
2.171
TYR201
3.468
ASN202
2.306
ILE205
2.765
ILE206
3.017
LEU209
3.118
LEU214
4.861
ARG239
2.997
GLY297
3.399
ASP298
2.180
|
|||||
| Ligand Name: (5alpha)-17-(3-Pyridinyl)androst-16-en-3-one | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog | PDB:6WW0 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [5] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDSELLSD289 NHILTTIGDI 299 FGAGVETTTS309 VVKWTLAFLL319 HNPQVKKKLY329 EEIDQNVGFS339 RTPTISDRNR 349 LLLLEATIRE359 VLRLRPVAPM369 LIPHKANVDS379 SIGEFAVDKG389 TEVIINLWAL 399 HHNEKEWHQP409 DQFMPERFLN419 PAGTQLISPS429 VSYLPFGAGP439 RSCIGEILAR 449 QELFLIMAWL459 LQRFDLEVPD469 DGQLPSLEGI479 PKVVFLIDSF489 KVKIKVRQAW 499 REAQ
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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 .UDJ or .UDJ2 or .UDJ3 or :3UDJ;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:203 or .A:205 or .A:206 or .A:209 or .A:236 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:442 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
3.414
ALA113
2.518
PHE114
2.405
TYR201
3.210
ASN202
2.195
GLU203
4.943
ILE205
2.411
ILE206
2.360
LEU209
3.165
VAL236
4.881
ARG239
2.785
GLY297
3.292
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|||||
| Ligand Name: Orteronel, (R)- | Ligand Info | |||||
| Structure Description | Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel | PDB:5IRQ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [4] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDNDSELL287 SDNHILTTIG 297 DIFGAGVETT307 TSVVKWTLAF317 LLHNPQVKKK327 LYEEIDQNVG337 FSRTPTISDR 347 NRLLLLEATI357 REVLRLRPVA367 PMLIPHKANV377 DSSIGEFAVD387 KGTEVIINLW 397 ALHHNEKEWH407 QPDQFMPERF417 LNPAGTQLIS427 PSVSYLPFGA437 GPRSCIGEIL 447 ARQELFLIMA457 WLLQRFDLEV467 PDDGQLPSLE477 GIPKVVFLID487 SFKVKIKVRQ 497 AWREAQ
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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 .6D7 or .6D72 or .6D73 or :36D7;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:198 or .A:201 or .A:202 or .A:205 or .A:206 or .A:214 or .A:236 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA105
4.701
ALA113
2.382
PHE114
3.071
ILE198
4.354
TYR201
2.052
ASN202
2.236
ILE205
2.096
ILE206
2.829
LEU214
4.884
VAL236
4.708
ARG239
2.324
|
|||||
| Ligand Name: (3alpha,5alpha,8alpha)-17-(Pyridin-3-yl)androst-16-en-3-ol | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 with 3alphaOH-5alpha-abiraterone analog | PDB:5UYS | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [6] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDNGPDQD283 SELLSDNHIL 293 TTIGDIFGAG303 VETTTSVVKW313 TLAFLLHNPQ323 VKKKLYEEID333 QNVGFSRTPT 343 ISDRNRLLLL353 EATIREVLRL363 RPVAPMLIPH373 KANVDSSIGE383 FAVDKGTEVI 393 INLWALHHNE403 KEWHQPDQFM413 PERFLNPAGT423 QLISPSVSYL433 PFGAGPRSCI 443 GEILARQELF453 LIMAWLLQRF463 DLEVPDDGQL473 PSLEGIPKVV483 FLIDSFKVKI 493 KVRQAWREAQ503 A
|
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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 .8QD or .8QD2 or .8QD3 or :38QD;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:198 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:236 or .A:239 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:442 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
3.098
ALA113
2.345
PHE114
2.331
ILE198
4.781
TYR201
2.894
ASN202
2.028
ILE205
2.460
ILE206
2.537
LEU209
3.044
VAL236
4.919
ARG239
2.520
GLY297
3.485
ASP298
2.114
|
|||||
| Ligand Name: US9611270, Example 38 | Ligand Info | |||||
| Structure Description | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile | PDB:6CIZ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [7] |
| PDB Sequence |
SLLSLPLVGS
39 LPFLPRHGHM49 HNNFFKLQKK59 YGPIYSVRMG69 TKTTVIVGHH79 QLAKEVLIKK 89 GKDFSGRPQM99 ATLDIASNNR109 KGIAFADSGA119 HWQLHRRLAM129 ATFALFKDGD 139 QKLEKIICQE149 ISTLCDMLAT159 HNGQSIDISF169 PVFVAVTNVI179 SLICFNTSYK 189 NGDPELNVIQ199 NYNEGIIDNL209 SKDSLVDLVP219 WLKIFPNKTL229 EKLKSHVKIR 239 NDLLNKILEN249 YKEKFRSDSI259 TNMLDTLMQA269 KMNSDQDSEL286 LSDNHILTTI 296 GDIFGAGVET306 TTSVVKWTLA316 FLLHNPQVKK326 KLYEEIDQNV336 GFSRTPTISD 346 RNRLLLLEAT356 IREVLRLRPV366 APMLIPHKAN376 VDSSIGEFAV386 DKGTEVIINL 396 WALHHNEKEW406 HQPDQFMPER416 FLNPAGTQLI426 SPSVSYLPFG436 AGPRSCIGEI 446 LARQELFLIM456 AWLLQRFDLE466 VPDDGQLPSL476 EGIPKVVFLI486 DSFKVKIKVR 496 QAWREAQA
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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 .3NR or .3NR2 or .3NR3 or :33NR;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 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
|
ALA105
4.479
ALA113
2.974
PHE114
3.047
TYR201
3.092
ASN202
1.674
ILE205
2.617
ILE206
2.979
LEU209
3.266
ARG239
2.427
GLY297
3.304
ASP298
2.863
|
|||||
| Ligand Name: US9611270, Example 33 | Ligand Info | |||||
| Structure Description | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime | PDB:6CIR | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [7] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDDSELLS288 DNHILTTIGD 298 IFGAGVETTT308 SVVKWTLAFL318 LHNPQVKKKL328 YEEIDQNVGF338 SRTPTISDRN 348 RLLLLEATIR358 EVLRLRPVAP368 MLIPHKANVD378 SSIGEFAVDK388 GTEVIINLWA 398 LHHNEKEWHQ408 PDQFMPERFL418 NPAGTQLISP428 SVSYLPFGAG438 PRSCIGEILA 448 RQELFLIMAW458 LLQRFDLEVP468 DDGQLPSLEG478 IPKVVFLIDS488 FKVKIKVRQA 498 WREAQA
|
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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 .3NQ or .3NQ2 or .3NQ3 or :33NQ;style chemicals stick;color identity;select .A:105 or .A:106 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:239 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
2.485
SER106
4.454
ALA113
3.039
PHE114
2.867
TYR201
3.046
ASN202
2.601
ILE205
2.561
ILE206
3.081
LEU209
3.462
ARG239
3.032
GLY297
4.333
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| Ligand Name: Androsta-4,16-dien-3-one, 17-(3-pyridinyl)- | Ligand Info | |||||
| Structure Description | Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog | PDB:6WR0 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [8] |
| PDB Sequence |
LLSLPLVGSL
40 PFLPRHGHMH50 NNFFKLQKKY60 GPIYSVRMGT70 KTTVIVGHHQ80 LAKEVLIKKG 90 KDFSGRPQMA100 TLDIASNNRK110 GIAFADSGAH120 WQLHRRLAMA130 TFALFKDGDQ 140 KLEKIICQEI150 STLCDMLATH160 NGQSIDISFP170 VFVAVTNVIS180 LICFNTSYKN 190 GDPELNVIQN200 YNEGIIDNLS210 KDSLVDLVPW220 LKIFPNKTLE230 KLKSHVKIRN 240 DLLNKILENY250 KEKFRSDSIT260 NMLDTLMQAK270 MNSDDSELLS288 DNHILTTIGD 298 IFGAGVETTT308 SVVKWTLAFL318 LHNPQVKKKL328 YEEIDQNVGF338 SRTPTISDRN 348 RLLLLEATIR358 EVLRLRPVAP368 MLIPHKANVD378 SSIGEFAVDK388 GTEVIINLWA 398 LHHNEKEWHQ408 PDQFMPERFL418 NPAGTQLISP428 SVSYLPFGAG438 PRSCIGEILA 448 RQELFLIMAW458 LLQRFDLEVP468 DDGQLPSLEG478 IPKVVFLIDS488 FKVKIKVRQA 498 WREAQA
|
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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 .U7P or .U7P2 or .U7P3 or :3U7P;style chemicals stick;color identity;select .A:105 or .A:113 or .A:114 or .A:201 or .A:202 or .A:203 or .A:205 or .A:206 or .A:209 or .A:214 or .A:239 or .A:297 or .A:298 or .A:299 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
3.320
ALA113
2.210
PHE114
2.486
TYR201
3.373
ASN202
2.440
GLU203
4.830
ILE205
2.597
ILE206
2.438
LEU209
2.985
LEU214
4.869
ARG239
2.606
GLY297
3.221
|
|||||
| Ligand Name: US9611270, Example 42 | Ligand Info | |||||
| Structure Description | Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 amide | PDB:6CHI | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [7] |
| PDB Sequence |
SLLSLPLVGS
39 LPFLPRHGHM49 HNNFFKLQKK59 YGPIYSVRMG69 TKTTVIVGHH79 QLAKEVLIKK 89 GKDFSGRPQM99 ATLDIASNNR109 KGIAFADSGA119 HWQLHRRLAM129 ATFALFKDGD 139 QKLEKIICQE149 ISTLCDMLAT159 HNGQSIDISF169 PVFVAVTNVI179 SLICFNTSYK 189 NGDPELNVIQ199 NYNEGIIDNL209 SKDSLVDLVP219 WLKIFPNKTL229 EKLKSHVKIR 239 NDLLNKILEN249 YKEKFRSDSI259 TNMLDTLMQA269 KMNSDSELLS288 DNHILTTIGD 298 IFGAGVETTT308 SVVKWTLAFL318 LHNPQVKKKL328 YEEIDQNVGF338 SRTPTISDRN 348 RLLLLEATIR358 EVLRLRPVAP368 MLIPHKANVD378 SSIGEFAVDK388 GTEVIINLWA 398 LHHNEKEWHQ408 PDQFMPERFL418 NPAGTQLISP428 SVSYLPFGAG438 PRSCIGEILA 448 RQELFLIMAW458 LLQRFDLEVP468 DDGQLPSLEG478 IPKVVFLIDS488 FKVKIKVRQA 498 WREAQA
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3NX or .3NX2 or .3NX3 or :33NX;style chemicals stick;color identity;select .A:105 or .A:106 or .A:113 or .A:114 or .A:201 or .A:202 or .A:205 or .A:206 or .A:209 or .A:239 or .A:294 or .A:297 or .A:298 or .A:301 or .A:302 or .A:305 or .A:306 or .A:366 or .A:367 or .A:371 or .A:482 or .A:483; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA105
3.453
SER106
4.441
ALA113
3.083
PHE114
3.083
TYR201
2.869
ASN202
2.603
ILE205
2.322
ILE206
3.276
LEU209
3.731
ARG239
2.352
THR294
4.820
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and a Second Steroid Binding Site | ||||
| REF 2 | Structures of human steroidogenic cytochrome P450 17A1 with substrates. J Biol Chem. 2014 Nov 21;289(47):32952-64. | ||||
| REF 3 | Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001. Nature. 2012 Jan 22;482(7383):116-9. | ||||
| REF 4 | Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1. Drug Metab Dispos. 2017 Jun;45(6):635-645. | ||||
| REF 5 | Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and a Second Steroid Binding Site | ||||
| REF 6 | Binding of Abiraterone Analogs Inhibiting Steroidogenic Cytochrome P450 17A1 | ||||
| REF 7 | Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2. J Med Chem. 2018 Jun 14;61(11):4946-4960. | ||||
| REF 8 | Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and a Second Steroid Binding Site | ||||
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