BioLiP

Receptor Information

>3qkz Chain B (length=315) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTFVKLRTKAKMPLVGLGTWKSPPGQVKEAVKAAIDAGYRHFDCAYVYQN
ESEVGEAIQEKIKEKAVRREDLFIVSKLWSTFFEKSLMKEAFQKTLSDLK
LDYLDLYLIHWPQGLQAGKEFLPKDSQGKVLMSKSTFLDAWEGMEELVDQ
GLVKALGVSNFNHFQIERLLNKPGLKHKPVTNQVECHPYLTQEKLIQYCH
SKGIAVIAYSPLGSPDRPYAKPEDPVVLEIPKIKEIAAKHKKTIAQVLIR
FHVQRNVAVIPKSVTLSRIKENIQVFDFQLSEEDMAAILSLNRNWRACGL
FVTSDEEDFPFHEEY

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

3qkz Chain B Residue 350 [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	3qkz Structure of the His269Arg mutant of the rat aldose reductase-like protein AKR1B14 complexed with NADPH.
Resolution	1.87 Å
Binding residue (original residue number in PDB)	G19 T20 W21 K22 D44 Y49 H111 N161 Q184 Y210 S211 P212 L213 S215 P216 D217 A246 I261 P262 K263 S264 V265 T266 R269 N273
Binding residue (residue number reindexed from 1)	G18 T19 W20 K21 D43 Y48 H110 N160 Q183 Y209 S210 P211 L212 S214 P215 D216 A245 I260 P261 K262 S263 V264 T265 R268 N272
Annotation score	4

Catalytic site (original residue number in PDB)	D44 Y49 K78 H111
Catalytic site (residue number reindexed from 1)	D43 Y48 K77 H110
Enzyme Commision number	1.1.1.21: aldose reductase.

	Molecular Function
GO:0004032	aldose reductase (NADPH) activity
GO:0004033	aldo-keto reductase (NADPH) activity
GO:0016491	oxidoreductase activity
GO:0036130	prostaglandin H2 endoperoxidase reductase activity

	Biological Process
GO:0006693	prostaglandin metabolic process

	Cellular Component
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol

PDB	RCSB:3qkz, PDBe:3qkz, PDBj:3qkz
PDBsum	3qkz
PubMed	22505406
UniProt	Q5RJP0\|ALD1_RAT Aldo-keto reductase family 1 member B7 (Gene Name=Akr1b7)

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Structure of PDB 3qkz Chain B Binding Site BS01