BioLiP

Receptor Information

>3wcz Chain A (length=307) Species: 7091 (Bombyx mori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AVQAPCIQLNDGNTIPIVALGTGRGTAKESDSIDEVRQAVYWAIEAGYRH
IDTAAVYQDEEQVGQGIAEAIANGLVTREELFVTTKLWNDKHARDQVVPA
LQESLKKLGLDYIDLYLIHFPIATKPDDSPDNIDYLETWQGMQDARQLGL
ARSIGVSNFNATQITRLVSNSYIRPVINQIEVNPTNTQEPLVAHCQSLGI
AVMAYSPFGFVVSRGQTGAPPPRSDDPTLTALANKYRKSVGQILLRYLID
RGLIPIPKSTNKQRIAQNIDLFDFQLTFEEVAAINQFNKNHRVIDISDWK
DYPNYPN

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

3wcz Chain A Residue 401 [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	3wcz Identification, characterization, and crystal structure of an aldo-keto reductase (AKR2E4) from the silkworm Bombyx mori.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	G22 T23 G24 T27 D53 Y58 H120 Q180 Y206 S207 P208 F209 R215 I257 P258 K259 S260 T261 R265 N269
Binding residue (residue number reindexed from 1)	G21 T22 G23 T26 D52 Y57 H119 Q179 Y205 S206 P207 F208 R214 I256 P257 K258 S259 T260 R264 N268
Annotation score	4

Catalytic site (original residue number in PDB)	D53 Y58 K87 H120
Catalytic site (residue number reindexed from 1)	D52 Y57 K86 H119
Enzyme Commision number	1.1.1.-

	Molecular Function
GO:0004032	aldose reductase (NADPH) activity
GO:0016491	oxidoreductase activity

	Biological Process
GO:0008202	steroid metabolic process

	Cellular Component
GO:0005829	cytosol

PDB	RCSB:3wcz, PDBe:3wcz, PDBj:3wcz
PDBsum	3wcz
PubMed	24012638
UniProt	H9JTG9\|AK2E4_BOMMO Aldo-keto reductase AKR2E4 (Gene Name=akr2e)

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Structure of PDB 3wcz Chain A Binding Site BS01