Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T95446 | Target Info | |||
| Target Name | Cytochrome P450 reductase (P450) | ||||
| Synonyms | P450R; NADPH--cytochrome P450 reductase; CYPOR; CPR | ||||
| Target Type | Discontinued Target | ||||
| Gene Name | POR | ||||
| Biochemical Class | NADH/NADPH oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Flavin-Adenine Dinucleotide | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O | ||||
| InChI | 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 | ||||
| InChIKey | VWWQXMAJTJZDQX-UYBVJOGSSA-N | ||||
| PubChem Compound ID | 643975 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QE2 Crystal Structure of Human NADPH-Cytochrome P450 Reductase | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
ESSFVEKMKK
78 TGRNIIVFYG88 SQTGTAEEFA98 NRLSKDAHRY108 GMRGMSADPE118 EYDLADLSSL 128 PEIDNALVVF138 CMATYGEGDP148 TDNAQDFYDW158 LQETDVDLSG168 VKFAVFGLGN 178 KTYEHFNAMG188 KYVDKRLEQL198 GAQRIFELGL208 GDDDGNLEED218 FITWREQFWL 228 AVCEHFGVEA238 TSSIRQYELV251 VHTDIDAAKV261 YMGEMGRLKS271 YENQKPPFDA 281 KNPFLAAVTT291 NRKLNQGTER301 HLMHLELDIS311 DSKIRYESGD321 HVAVYPANDS 331 ALVNQLGKIL341 GADLDVVMSL351 NNLDEESNKK361 HPFPCPTSYR371 TALTYYLDIT 381 NPPRTNVLYE391 LAQYASEPSE401 QELLRKMASS411 SGEGKELYLS421 WVVEARRHIL 431 AILQDCPSLR441 PPIDHLCELL451 PRLQARYYSI461 ASSSKVHPNS471 VHICAVVVEY 481 ETKAGRINKG491 VATNWLRAKE501 PVRALVPMFV516 RKSQFRLPFK526 ATTPVIMVGP 536 GTGVAPFIGF546 IQERAWLRQQ556 GKEVGETLLY566 YGCRRSDEDY576 LYREELAQFH 586 RDGALTQLNV596 AFSREQSHKV606 YVQHLLKQDR616 EHLWKLIEGG626 AHIYVCGDAR 636 NMARDVQNTF646 YDIVAELGAM656 EHAQAVDYIK666 KLMTKGRYSL676 DVWS |
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|
|
TYR181
4.837
HIS322
3.503
THR381
4.397
ASN382
4.808
ARG427
2.915
ARG457
2.821
TYR458
2.557
TYR459
2.706
SER460
3.084
CYS475
2.884
ALA476
3.166
VAL477
3.180
VAL479
3.681
|
|||||
| PDB ID: 3QFC Crystal Structure of Human NADPH-Cytochrome P450 (V492E mutant) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
ESSFVEKMKK
78 TGRNIIVFYG88 SQTGTAEEFA98 NRLSKDAHRY108 GMRGMSADPE118 EYDLADLSSL 128 PEIDNALVVF138 CMATYGEGDP148 TDNAQDFYDW158 LQETDVDLSG168 VKFAVFGLGN 178 KTYEHFNAMG188 KYVDKRLEQL198 GAQRIFELGL208 GDDDGNLEED218 FITWREQFWL 228 AVCEHFGVEA238 TGEESSIRQY248 ELVVHTDIDA258 AKVYMGEMGR268 LKSYENQKPP 278 FDAKNPFLAA288 VTTNRKLNQG298 TERHLMHLEL308 DISDSKIRYE318 SGDHVAVYPA 328 NDSALVNQLG338 KILGADLDVV348 MSLNNLDEES358 NKKHPFPCPT368 SYRTALTYYL 378 DITNPPRTNV388 LYELAQYASE398 PSEQELLRKM408 ASSSGEGKEL418 YLSWVVEARR 428 HILAILQDCP438 SLRPPIDHLC448 ELLPRLQARY458 YSIASSSKVH468 PNSVHICAVV 478 VEYETKAGRI488 NKGEATNWLR498 AKEPVRALVP513 MFVRKSQFRL523 PFKATTPVIM 533 VGPGTGVAPF543 IGFIQERAWL553 RQQGKEVGET563 LLYYGCRRSD573 EDYLYREELA 583 QFHRDGALTQ593 LNVAFSREQS603 HKVYVQHLLK613 QDREHLWKLI623 EGGAHIYVCG 633 DARNMARDVQ643 NTFYDIVAEL653 GAMEHAQAVD663 YIKKLMTKGR673 YSLDVWS |
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|
|
TYR181
4.594
HIS322
3.446
THR381
4.482
ARG427
2.985
ARG457
2.912
TYR458
2.600
TYR459
2.791
SER460
3.033
CYS475
2.896
ALA476
3.193
VAL477
3.217
VAL479
3.584
|
|||||
| PDB ID: 5EMN Crystal Structure of Human NADPH-Cytochrome P450 Reductase(A287P mutant) | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
| PDB Sequence |
SSFVEKMKKT
79 GRNIIVFYGS89 QTGTAEEFAN99 RLSKDAHRYG109 MRGMSADPEE119 YDLADLSSLP 129 EIDNALVVFC139 MATYGEGDPT149 DNAQDFYDWL159 QETDVDLSGV169 KFAVFGLGNK 179 TYEHFNAMGK189 YVDKRLEQLG199 AQRIFELGLG209 DDDGNLEEDF219 ITWREQFWLA 229 VCEHFGVEAT239 GIRQYELVVH253 TDIDAAKVYM263 GEMGRLKSYE273 NQKPPFDAKN 283 PFLPAVTTNR293 KLNQGTERHL303 MHLELDISDS313 KIRYESGDHV323 AVYPANDSAL 333 VNQLGKILGA343 DLDVVMSLNN353 LDEESNKKHP363 FPCPTSYRTA373 LTYYLDITNP 383 PRTNVLYELA393 QYASEPSEQE403 LLRKMASSSG413 EGKELYLSWV423 VEARRHILAI 433 LQDCPSLRPP443 IDHLCELLPR453 LQARYYSIAS463 SSKVHPNSVH473 ICAVVVEYET 483 KAGRINKGVA493 TNWLRAKEPV503 GENGGRALVP513 MFVRKSQFRL523 PFKATTPVIM 533 VGPGTGVAPF543 IGFIQERAWL553 RQQGKEVGET563 LLYYGCRRSD573 EDYLYREELA 583 QFHRDGALTQ593 LNVAFSREQS603 HKVYVQHLLK613 QDREHLWKLI623 EGGAHIYVCG 633 DARNMARDVQ643 NTFYDIVAEL653 GAMEHAQAVD663 YIKKLMTKGR673 YSLDVWS |
|||||
|
|
TYR181
4.960
HIS322
3.851
THR381
4.313
ARG427
2.918
ARG457
2.953
TYR458
2.805
TYR459
2.628
SER460
3.054
CYS475
2.911
ALA476
3.246
VAL477
3.238
VAL479
3.671
TYR481
3.527
|
|||||
| PDB ID: 5FA6 wild type human CYPOR | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
SSFVEKMKKT
79 GRNIIVFYGS89 QTGTAEEFAN99 RLSKDAHRYG109 MRGMSADPEE119 YDLADLSSLP 129 EIDNALVVFC139 MATYGEGDPT149 DNAQDFYDWL159 QETDVDLSGV169 KFAVFGLGNK 179 TYEHFNAMGK189 YVDKRLEQLG199 AQRIFELGLG209 DDDGNLEEDF219 ITWREQFWPA 229 VCEHFGVEAT239 GEESSIRQYE249 LVVHTDIDAA259 KVYMGEMGRL269 KSYENQKPPF 279 DAKNPFLAAV289 TTNRKLNQGT299 ERHLMHLELD309 ISDSKIRYES319 GDHVAVYPAN 329 DSALVNQLGK339 ILGADLDVVM349 SLNNLDEESN359 KKHPFPCPTS369 YRTALTYYLD 379 ITNPPRTNVL389 YELAQYASEP399 SEQELLRKMA409 SSSGEGKELY419 LSWVVEARRH 429 ILAILQDCPS439 LRPPIDHLCE449 LLPRLQARYY459 SIASSSKVHP469 NSVHICAVVV 479 EYETKAGRIN489 KGVATNWLRA499 KEPARALVPM514 FVRKSQFRLP524 FKATTPVIMV 534 GPGTGVAPFI544 GFIQERAWLR554 QQGKEVGETL564 LYYGCRRSDE574 DYLYREELAQ 584 FHRDGALTQL594 NVAFSREQSH604 KVYVQHLLKQ614 DREHLWKLIE624 GGAHIYVCGD 634 ARNMARDVQN644 TFYDIVAELG654 AMEHAQAVDY664 IKKLMTKGRY674 SLDVWS |
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:322 or .A:381 or .A:382 or .A:427 or .A:457 or .A:458 or .A:459 or .A:460 or .A:475 or .A:476 or .A:477 or .A:479 or .A:481 or .A:490 or .A:491 or .A:492 or .A:493 or .A:494 or .A:495 or .A:538 or .A:541 or .A:677 or .A:679 or .A:680; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS322
3.769
THR381
4.291
ASN382
4.589
ARG427
2.945
ARG457
2.809
TYR458
2.557
TYR459
3.006
SER460
3.006
CYS475
2.862
ALA476
3.231
VAL477
3.185
VAL479
3.513
|
|||||
| PDB ID: 3QFR Crystal Structure of Human NADPH-Cytochrome P450 Reductase (R457H Mutant) | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
SSFVEKMKKT
79 GRNIIVFYGS89 QTGTAEEFAN99 RLSKDAHRYG109 MRGMSADPEE119 YDLADLSSLP 129 EIDNALVVFC139 MATYGEGDPT149 DNAQDFYDWL159 QETDVDLSGV169 KFAVFGLGNK 179 TYEHFNAMGK189 YVDKRLEQLG199 AQRIFELGLG209 DDDGNLEEDF219 ITWREQFWPA 229 VCEHFGVEAT239 GEESSIRQYE249 LVVHTDIDAA259 KVYMGEMGRL269 KSYENQKPPF 279 DAKNPFLAAV289 TTNRKLNQGT299 ERHLMHLELD309 ISDSKIRYES319 GDHVAVYPAN 329 DSALVNQLGK339 ILGADLDVVM349 SLNNLDEESN359 KKHPFPCPTS369 YRTALTYYLD 379 ITNPPRTNVL389 YELAQYASEP399 SEQELLRKMA409 SSSGEGKELY419 LSWVVEARRH 429 ILAILQDCPS439 LRPPIDHLCE449 LLPRLQAHYY459 SIASSSKVHP469 NSVHICAVVV 479 EYETKAGRIN489 KGVATNWLRA499 KEPALVPMFV516 RKSQFRLPFK526 ATTPVIMVGP 536 GTGVAPFIGF546 IQERAWLRQQ556 GKEVGETLLY566 YGCRRSDEDY576 LYREELAQFH 586 RDGALTQLNV596 AFSREQSHKV606 YVQHLLKQDR616 EHLWKLIEGG626 AHIYVCGDAR 636 NMARDVQNTF646 YDIVAELGAM656 EHAQAVDYIK666 KLMTKGRYSL676 DVWS |
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:322 or .A:381 or .A:382 or .A:427 or .A:457 or .A:458 or .A:459 or .A:460 or .A:475 or .A:476 or .A:477 or .A:479 or .A:481 or .A:490 or .A:491 or .A:492 or .A:493 or .A:494 or .A:495 or .A:538 or .A:541 or .A:677 or .A:679 or .A:680; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS322
3.533
THR381
4.433
ASN382
4.796
ARG427
3.110
HIS457
3.127
TYR458
2.481
TYR459
2.689
SER460
3.071
CYS475
3.071
ALA476
3.255
VAL477
3.340
VAL479
3.633
|
|||||
| PDB ID: 3QFS Crystal Structure of NADPH-Cytochrome P450 Reductase (FAD/NADPH domain) | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
RQYELVVHTD
255 IDAAKVYMGE265 MGRLKSYENQ275 KPPFDAKNPF285 LAAVTTNRKL295 NQGTERHLMH 305 LELDISDSKI315 RYESGDHVAV325 YPANDSALVN335 QLGKILGADL345 DVVMSLNNLD 355 EESNKKHPFP365 CPTSYRTALT375 YYLDITNPPR385 TNVLYELAQY395 ASEPSEQELL 405 RKMASSSGEG415 KELYLSWVVE425 ARRHILAILQ435 DCPSLRPPID445 HLCELLPRLQ 455 ARYYSIASSS465 KVHPNSVHIC475 AVVVEYETKA485 GRINKGVATN495 WLRAKEPVGE 505 NGGRALVPMF515 VRKSQFRLPF525 KATTPVIMVG535 PGTGVAPFIG545 FIQERAWLRQ 555 QGKEVGETLL565 YYGCRRSDED575 YLYREELAQF585 HRDGALTQLN595 VAFSREQSHK 605 VYVQHLLKQD615 REHLWKLIEG625 GAHIYVCGDA635 RNMARDVQNT645 FYDIVAELGA 655 MEHAQAVDYI665 KKLMTKGRYS675 LDVWS
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:322 or .A:381 or .A:382 or .A:427 or .A:457 or .A:458 or .A:459 or .A:460 or .A:475 or .A:476 or .A:477 or .A:479 or .A:481 or .A:490 or .A:491 or .A:492 or .A:493 or .A:494 or .A:495 or .A:517 or .A:538 or .A:541 or .A:677 or .A:679 or .A:680; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS322
3.476
THR381
4.505
ASN382
4.568
ARG427
3.103
ARG457
2.774
TYR458
2.630
TYR459
2.757
SER460
3.075
CYS475
2.993
ALA476
3.125
VAL477
3.168
VAL479
3.663
TYR481
3.519
|
|||||
| PDB ID: 3QFT Crystal Structure of NADPH-Cytochrome P450 Reductase (FAD/NADPH domain and R457H Mutant) | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
RQYELVVHTD
255 IDAAKVYMGE265 MGRLKSYENQ275 KPPFDAKNPF285 LAAVTTNRKL295 NQGTERHLMH 305 LELDISDSKI315 RYESGDHVAV325 YPANDSALVN335 QLGKILGADL345 DVVMSLNNLD 355 EESNKKHPFP365 CPTSYRTALT375 YYLDITNPPR385 TNVLYELAQY395 ASEPSEQELL 405 RKMASSSGEG415 KELYLSWVVE425 ARRHILAILQ435 DCPSLRPPID445 HLCELLPRLQ 455 AHYYSIASSS465 KVHPNSVHIC475 AVVVEYETKA485 GRINKGVATN495 WLRAKEPVNG 507 GRALVPMFVR517 KSQFRLPFKA527 TTPVIMVGPG537 TGVAPFIGFI547 QERAWLRQQG 557 KEVGETLLYY567 GCRRSDEDYL577 YREELAQFHR587 DGALTQLNVA597 FSREQSHKVY 607 VQHLLKQDRE617 HLWKLIEGGA627 HIYVCGDARN637 MARDVQNTFY647 DIVAELGAME 657 HAQAVDYIKK667 LMTKGRYSLD677 VWS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:322 or .A:381 or .A:382 or .A:427 or .A:457 or .A:458 or .A:459 or .A:460 or .A:475 or .A:476 or .A:477 or .A:479 or .A:481 or .A:490 or .A:491 or .A:492 or .A:493 or .A:494 or .A:495 or .A:517 or .A:538 or .A:541 or .A:677 or .A:679 or .A:680; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS322
3.458
THR381
4.431
ASN382
4.330
ARG427
3.012
HIS457
2.923
TYR458
2.610
TYR459
2.738
SER460
3.013
CYS475
2.897
ALA476
3.154
VAL477
3.183
VAL479
3.653
TYR481
3.499
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency. Proc Natl Acad Sci U S A. 2011 Aug 16;108(33):13486-91. | ||||
| REF 2 | Instability of the Human Cytochrome P450 Reductase A287P Variant Is the Major Contributor to Its Antley-Bixler Syndrome-like Phenotype. J Biol Chem. 2016 Sep 23;291(39):20487-502. | ||||
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