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Receptor Information

>3bhi Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQA
EGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTP
FHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSP
ELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVT
VLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPV
YLALLPPDAEGPHGQFVSEKRVEQW

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

3bhi Chain A Residue 309 [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	3bhi Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
Resolution	2.27 Å
Binding residue (original residue number in PDB)	G11 N13 K14 G15 I16 R37 R41 D62 N89 A90 G91 V137 S139 Y193 K197 P227 W229 V230 T232 M234
Binding residue (residue number reindexed from 1)	G10 N12 K13 G14 I15 R36 R40 D61 N88 A89 G90 V136 S138 Y192 K196 P226 W228 V229 T231 M233
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:3bhi, PDBe:3bhi, PDBj:3bhi
PDBsum	3bhi
PubMed	18826943
UniProt	P16152\|CBR1_HUMAN Carbonyl reductase [NADPH] 1 (Gene Name=CBR1)

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Structure of PDB 3bhi Chain A Binding Site BS01