Structure of PDB 3qfc Chain A Binding Site BS01

Receptor Information
>3qfc Chain A (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPE
EYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSG
VKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEED
FITWREQFWLAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGR
LKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYE
SGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPT
SYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKEL
YLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVH
PNSVHICAVVVEYETKAGRINKGEATNWLRAKEPVRALVPMFVRKSQFRL
PFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSD
EDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLI
EGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGR
YSLDVWS
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain3qfc Chain A Residue 752 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qfc Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H322 R427 R457 Y458 Y459 S460 C475 A476 Y481 G491 E492 A493 T494 W679
Binding residue
(residue number reindexed from 1)		H254 R359 R389 Y390 Y391 S392 C407 A408 Y413 G423 E424 A425 T426 W606
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y459 S460 C632 D677 W679
Catalytic site (residue number reindexed from 1) Y391 S392 C559 D604 W606
Enzyme Commision number 1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0003958 NADPH-hemoprotein reductase activity
GO:0005515 protein binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0009725 response to hormone
GO:0022900 electron transport chain
GO:0032770 positive regulation of monooxygenase activity
GO:0090346 cellular organofluorine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3qfc, PDBe:3qfc, PDBj:3qfc
PDBsum3qfc
PubMed21808038
UniProtP16435|NCPR_HUMAN NADPH--cytochrome P450 reductase (Gene Name=POR)

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