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 mononucleotide | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 | ||||
| InChIKey | FVTCRASFADXXNN-SCRDCRAPSA-N | ||||
| PubChem Compound ID | 643976 | ||||
| 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 |
|||||
|
|
GLY88
4.304
SER89
2.521
GLN90
2.678
THR91
2.548
GLY92
3.514
THR93
2.671
ALA94
2.782
GLU95
4.647
ALA141
3.319
THR142
2.635
TYR143
2.673
GLY144
3.660
GLU145
4.127
|
|||||
| 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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|
|
GLY88
4.378
SER89
2.539
GLN90
2.734
THR91
2.566
GLY92
3.488
THR93
2.685
ALA94
2.778
GLU95
4.643
ALA141
3.310
THR142
2.673
TYR143
2.665
GLY144
3.622
GLU145
4.079
|
|||||
| 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 |
|||||
|
|
GLY88
4.326
SER89
2.544
GLN90
2.757
THR91
2.443
GLY92
3.520
THR93
2.461
ALA94
2.644
GLU95
4.421
ALA141
3.385
THR142
2.650
TYR143
2.688
GLY144
3.855
GLU145
4.348
|
|||||
| 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 .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:176 or .A:177 or .A:178 or .A:181 or .A:183 or .A:184 or .A:185 or .A:186 or .A:211 or .A:215; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY88
4.095
SER89
2.470
GLN90
2.582
THR91
2.418
GLY92
3.274
THR93
2.762
ALA94
2.505
GLU95
4.354
ALA141
3.329
THR142
2.806
TYR143
2.596
GLY144
3.918
GLU145
4.034
|
|||||
| 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 .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:94 or .A:95 or .A:141 or .A:142 or .A:143 or .A:144 or .A:145 or .A:146 or .A:149 or .A:176 or .A:177 or .A:178 or .A:179 or .A:181 or .A:183 or .A:184 or .A:185 or .A:186 or .A:211 or .A:215; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY88
4.207
SER89
2.786
GLN90
2.625
THR91
2.367
GLY92
3.338
THR93
2.911
ALA94
2.848
GLU95
4.705
ALA141
3.325
THR142
2.797
TYR143
2.909
GLY144
3.479
GLU145
4.199
|
|||||
| PDB ID: 1B1C CRYSTAL STRUCTURE OF THE FMN-BINDING DOMAIN OF HUMAN CYTOCHROME P450 REDUCTASE AT 1.93A RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [3] |
| PDB Sequence |
SSFVEKMKKT
16 GRNIIVFYGS26 QTGTAEEFAN36 RLSKDAHRYG46 MRGMSADPEE56 YDLADLSSLP 66 EIDNALVVFC76 MATYGEGDPT86 DNAQDFYDWL96 QETDVDLSGV106 KFAVFGLGNK 116 TYEHFNAMGK126 YVDKRLEQLG136 AQRIFELGLG146 DDDGNLEEDF156 ITWREQFWPA 166 VCEHFG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:28 or .A:29 or .A:30 or .A:31 or .A:32 or .A:78 or .A:79 or .A:80 or .A:81 or .A:82 or .A:83 or .A:86 or .A:113 or .A:114 or .A:115 or .A:118 or .A:120 or .A:121 or .A:122 or .A:148 or .A:152; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY25
4.199
SER26
2.499
GLN27
2.685
THR28
2.543
GLY29
3.278
THR30
2.703
ALA31
2.716
GLU32
4.538
ALA78
3.323
THR79
2.748
TYR80
2.743
GLY81
3.045
|
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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. | ||||
| REF 3 | Crystal structure of the FMN-binding domain of human cytochrome P450 reductase at 1.93 A resolution. Protein Sci. 1999 Feb;8(2):298-306. | ||||
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