BioLiP

Receptor Information

>2pfg Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEG
LSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFH
IQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPEL
QQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVL
SRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYL
ALLPPDAEGPHGQFVSEKRVEQW

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

2pfg Chain A Residue 501 [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	2pfg Glutathione traps formaldehyde by formation of a bicyclo[4.4.1]undecane adduct.
Resolution	1.54 Å
Binding residue (original residue number in PDB)	G11 N13 K14 G15 I16 R37 R41 D62 I63 N89 A90 G91 I92 V137 S139 Y193 K197 P227 G228 W229 V230 T232 M234
Binding residue (residue number reindexed from 1)	G8 N10 K11 G12 I13 R34 R38 D59 I60 N86 A87 G88 I89 V134 S136 Y190 K194 P224 G225 W226 V227 T229 M231
Annotation score	4

Enzyme Commision number

1.1.1.184: carbonyl reductase (NADPH).
1.1.1.189: prostaglandin-E2 9-reductase.
1.1.1.196: 15-hydroxyprostaglandin-D dehydrogenase (NADP(+)).
1.1.1.197: 15-hydroxyprostaglandin dehydrogenase (NADP(+)).
1.1.1.71: alcohol dehydrogenase [NAD(P)(+)].

	Molecular Function
GO:0004090	carbonyl reductase (NADPH) activity
GO:0005515	protein binding
GO:0008106	alcohol dehydrogenase (NADP+) activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016655	oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0047020	15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity
GO:0047021	15-hydroxyprostaglandin dehydrogenase (NADP+) activity
GO:0050221	prostaglandin E2 9-reductase activity
GO:0160163	S-nitrosoglutathione reductase (NADPH) activity

	Biological Process
GO:0006629	lipid metabolic process
GO:0006805	xenobiotic metabolic process
GO:0008211	glucocorticoid metabolic process
GO:0019371	cyclooxygenase pathway
GO:0030855	epithelial cell differentiation
GO:0042373	vitamin K metabolic process
GO:2000379	positive regulation of reactive oxygen species metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome
GO:1903561	extracellular vesicle

PDB	RCSB:2pfg, PDBe:2pfg, PDBj:2pfg
PDBsum	2pfg
PubMed	17912391
UniProt	P16152\|CBR1_HUMAN Carbonyl reductase [NADPH] 1 (Gene Name=CBR1)

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Structure of PDB 2pfg Chain A Binding Site BS01