Structure of PDB 3wkt Chain B Binding Site BS03

Receptor Information
>3wkt Chain B (length=588) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSSSLPEIDK
SLVVFCMATYGEGDPTDNAQDFYDWLQETDVDLTGVKFAVFGLGNKTYEH
FNAMGKYVDQRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEF
FGVEASSIRQYELVVHEDMDVAKVYTGEMGRLKSYENQKPPFDAKNPFLA
AVTANRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQI
GEILGADLDVIMSLNNLDEESNKKHPFPCPTTYRTALTYYLDITNPPRTN
VLYELAQYASEPSEQEHLHKMASSSGEGKELYLSWVVEARRHILAILQDY
PSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVAVEYEAKSGR
VNKGVATSWLRAKEPRALVPMFVRKSQFRLPFKSTTPVIMVGPGTGIAPF
MGFIQERAWLREQGKEVGETLLYYGCRRSDEDYLYREELARFHKDGALTQ
LNVAFSREQAHKVYVQHLLKRDREHLWKLIHEGGAHIYVCGDARNMAKDV
QNTFYDIVAEFGPMEHTQAVDYVKKLMTKGRYSLDVWS
Ligand information
Ligand IDNAP
InChIInChI=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)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain3wkt Chain B Residue 703 [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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PDB3wkt Structural basis for the electron transfer from an open form of NADPH-cytochrome P450 oxidoreductase to heme oxygenase.
Resolution4.3 Å
Binding residue
(original residue number in PDB)		R294 C562 S592 R593 K598 Y600 V601 Q602 M632
Binding residue
(residue number reindexed from 1)		R214 C476 S506 R507 K512 Y514 V515 Q516 M546
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y452 S453 C626 D671 W673
Catalytic site (residue number reindexed from 1) Y372 S373 C540 D585 W587
Enzyme Commision number 1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0003958 NADPH-hemoprotein reductase activity
GO:0004128 cytochrome-b5 reductase activity, acting on NAD(P)H
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
GO:0019899 enzyme binding
GO:0047726 iron-cytochrome-c reductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
Biological Process
GO:0003420 regulation of growth plate cartilage chondrocyte proliferation
GO:0007584 response to nutrient
GO:0009410 response to xenobiotic stimulus
GO:0009437 carnitine metabolic process
GO:0009725 response to hormone
GO:0009812 flavonoid metabolic process
GO:0019395 fatty acid oxidation
GO:0022900 electron transport chain
GO:0032332 positive regulation of chondrocyte differentiation
GO:0043066 negative regulation of apoptotic process
GO:0043602 nitrate catabolic process
GO:0045542 positive regulation of cholesterol biosynthetic process
GO:0045880 positive regulation of smoothened signaling pathway
GO:0046210 nitric oxide catabolic process
GO:0070988 demethylation
GO:0071371 cellular response to gonadotropin stimulus
GO:0071372 cellular response to follicle-stimulating hormone stimulus
GO:0071375 cellular response to peptide hormone stimulus
GO:0071548 response to dexamethasone
GO:0090031 positive regulation of steroid hormone biosynthetic process
GO:0090181 regulation of cholesterol metabolic process
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wkt, PDBe:3wkt, PDBj:3wkt
PDBsum3wkt
PubMed24550278
UniProtP00388|NCPR_RAT NADPH--cytochrome P450 reductase (Gene Name=Por)

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