Structure of PDB 3qe2 Chain A Binding Site BS03

Receptor Information
>3qe2 Chain A (length=604) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPE
EYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSG
VKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEED
FITWREQFWLAVCEHFGVEATSSIRQYELVVHTDIDAAKVYMGEMGRLKS
YENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGD
HVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYR
TALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLS
WVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNS
VHICAVVVEYETKAGRINKGVATNWLRAKEPVRALVPMFVRKSQFRLPFK
ATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDY
LYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGG
AHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSL
DVWS
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 chain3qe2 Chain A Residue 753 [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)		R301 G537 T538 C569 R570 S599 R600 K605 Y607 Q609 N637 M638
Binding residue
(residue number reindexed from 1)		R230 G461 T462 C493 R494 S523 R524 K529 Y531 Q533 N561 M562
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y459 S460 C632 D677 W679
Catalytic site (residue number reindexed from 1) Y388 S389 C556 D601 W603
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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