Structure of PDB 3qe2 Chain B Binding Site BS01

Receptor Information
>3qe2 Chain B (length=606) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPE
EYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSG
VKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEED
FITWREQFWLAVCEHFGVEATRQYELVVHTDIDAAKVYMGEMGRLKSYEN
QKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVA
VYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTAL
TYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVV
EARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHI
CAVVVEYETKAGRINKGVATNWLRAKEPVGENGGRALVPMFVRKSQFRLP
FKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDE
DYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIE
GGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRY
SLDVWS
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 chain3qe2 Chain B Residue 752 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3qe2 Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H322 R427 R457 Y458 Y459 S460 C475 A476 V479 Y481 G491 V492 A493 T494 W679
Binding residue
(residue number reindexed from 1)		H248 R353 R383 Y384 Y385 S386 C401 A402 V405 Y407 G417 V418 A419 T420 W605
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y459 S460 C632 D677 W679
Catalytic site (residue number reindexed from 1) Y385 S386 C558 D603 W605
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:3qe2, PDBe:3qe2, PDBj:3qe2
PDBsum3qe2
PubMed21808038
UniProtP16435|NCPR_HUMAN NADPH--cytochrome P450 reductase (Gene Name=POR)

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