BioLiP

Receptor Information

>2hrb 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]

SRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEG
LSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFD
IKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDL
QERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVL
SRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYL
ALLPPDATEPQGQLVHDKVVQNW

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

2hrb Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2hrb Crystal Structure of human Carbonyl Reductase 3, complexed with NADP+
Resolution	1.9 Å
Binding residue (original residue number in PDB)	G12 N14 R15 G16 I17 R38 R42 D63 D65 N90 A91 A92 I138 Y194 K198 P228 V231
Binding residue (residue number reindexed from 1)	G8 N10 R11 G12 I13 R34 R38 D59 D61 N86 A87 A88 I134 Y190 K194 P224 V227
Annotation score	4

Enzyme Commision number

1.1.1.184: carbonyl reductase (NADPH).
1.6.5.10: NADPH dehydrogenase (quinone).

	Molecular Function
GO:0000253	3-keto sterol reductase activity
GO:0004090	carbonyl reductase (NADPH) activity
GO:0005515	protein binding
GO:0008753	NADPH dehydrogenase (quinone) activity
GO:0016491	oxidoreductase activity
GO:0016616	oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0070402	NADPH binding

	Biological Process
GO:0006805	xenobiotic metabolic process
GO:0042376	phylloquinone catabolic process
GO:0050890	cognition

	Cellular Component
GO:0005615	extracellular space
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol

PDB	RCSB:2hrb, PDBe:2hrb, PDBj:2hrb
PDBsum	2hrb
PubMed
UniProt	O75828\|CBR3_HUMAN Carbonyl reductase [NADPH] 3 (Gene Name=CBR3)

[Back to BioLiP]

Structure of PDB 2hrb Chain A Binding Site BS01