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Receptor Information

>3qft Chain A (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKL
NQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADL
DVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQY
ASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPID
HLCELLPRLQAHYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATN
WLRAKEPVNGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFI
QERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVA
FSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFY
DIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

3qft Chain A Residue 753 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3qft Structural basis for human NADPH-cytochrome P450 oxidoreductase deficiency.
Resolution	1.4 Å
Binding residue (original residue number in PDB)	R301 G537 T538 C569 R570 S599 R600 K605 Y607 Q609 M638
Binding residue (residue number reindexed from 1)	R56 G290 T291 C322 R323 S352 R353 K358 Y360 Q362 M391
Annotation score	4

Catalytic site (original residue number in PDB)	P277 Y459 S460 C632 D677 W679
Catalytic site (residue number reindexed from 1)	P32 Y214 S215 C385 D430 W432
Enzyme Commision number	1.6.2.4: NADPH--hemoprotein reductase.

	Molecular Function
GO:0016491	oxidoreductase activity

PDB	RCSB:3qft, PDBe:3qft, PDBj:3qft
PDBsum	3qft
PubMed	21808038
UniProt	P16435\|NCPR_HUMAN NADPH--cytochrome P450 reductase (Gene Name=POR)

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Structure of PDB 3qft Chain A Binding Site BS02