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 | NADP+ | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N | ||||
| InChI | 1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | XJLXINKUBYWONI-NNYOXOHSSA-O | ||||
| PubChem Compound ID | 5886 | ||||
| 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 |
|||||
|
|
ARG301
2.705
LEU303
4.423
VAL477
4.046
PRO536
3.752
GLY537
3.579
THR538
2.748
GLY539
4.817
GLY568
3.855
CYS569
2.943
ARG570
3.141
ASP575
4.262
|
|||||
| 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 |
|||||
|
|
ARG301
2.716
LEU303
4.321
VAL477
4.014
PRO536
3.760
GLY537
3.615
THR538
2.745
GLY539
4.863
GLY568
3.994
CYS569
2.971
ARG570
3.120
ASP575
4.158
|
|||||
| 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 |
|||||
|
|
ARG301
3.123
VAL477
3.811
PRO536
3.701
GLY537
3.171
THR538
2.399
GLY539
4.484
GLY568
3.981
CYS569
3.096
ARG570
3.734
ALA597
4.538
SER599
2.746
|
|||||
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:301 or .A:303 or .A:477 or .A:536 or .A:537 or .A:538 or .A:539 or .A:568 or .A:569 or .A:570 or .A:575 or .A:597 or .A:599 or .A:600 or .A:605 or .A:607 or .A:608 or .A:609 or .A:637 or .A:638 or .A:641; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG301
3.194
LEU303
4.771
VAL477
4.009
PRO536
3.656
GLY537
3.277
THR538
2.411
GLY539
4.299
GLY568
3.981
CYS569
2.899
ARG570
3.572
ASP575
4.889
|
|||||
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:301 or .A:303 or .A:477 or .A:536 or .A:537 or .A:538 or .A:539 or .A:568 or .A:569 or .A:570 or .A:575 or .A:597 or .A:599 or .A:600 or .A:605 or .A:607 or .A:608 or .A:609 or .A:634 or .A:637 or .A:638 or .A:641; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG301
3.046
LEU303
4.498
VAL477
3.894
PRO536
3.642
GLY537
3.485
THR538
2.601
GLY539
4.379
GLY568
3.991
CYS569
2.717
ARG570
3.265
ASP575
4.459
|
|||||
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:301 or .A:303 or .A:477 or .A:536 or .A:537 or .A:538 or .A:568 or .A:569 or .A:570 or .A:575 or .A:597 or .A:599 or .A:600 or .A:605 or .A:607 or .A:608 or .A:609 or .A:637 or .A:638 or .A:641; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG301
2.629
LEU303
4.720
VAL477
4.196
PRO536
3.715
GLY537
3.560
THR538
3.017
GLY568
3.913
CYS569
3.055
ARG570
3.532
ASP575
4.365
|
|||||
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .A:301 or .A:477 or .A:536 or .A:537 or .A:538 or .A:539 or .A:568 or .A:569 or .A:570 or .A:575 or .A:597 or .A:599 or .A:600 or .A:605 or .A:607 or .A:608 or .A:609 or .A:637 or .A:638 or .A:641; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ARG301
2.628
VAL477
4.109
PRO536
3.686
GLY537
3.586
THR538
2.826
GLY539
4.816
GLY568
3.892
CYS569
3.059
ARG570
3.521
ASP575
4.445
|
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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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