BioLiP

Receptor Information

>3o3r Chain A (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
FHVQRNVAVIPKSVTLSHIKENIQVFDFQLSEEDMAAILSLNRNWRACGL
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

3o3r Chain A Residue 317 [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	3o3r Structure of rat aldose reductase-like protein AKR1B14 holoenzyme: Probing the role of His269 in coenzyme binding by site-directed mutagenesis
Resolution	1.86 Å
Binding residue (original residue number in PDB)	G19 T20 W21 D44 Y49 H111 S160 N161 Q184 Y210 S211 P212 L213 S215 P216 D217 A246 I261 P262 K263 S264 V265 T266 H269 E272 N273
Binding residue (residue number reindexed from 1)	G18 T19 W20 D43 Y48 H110 S159 N160 Q183 Y209 S210 P211 L212 S214 P215 D216 A245 I260 P261 K262 S263 V264 T265 H268 E271 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:3o3r, PDBe:3o3r, PDBj:3o3r
PDBsum	3o3r
PubMed	21168333
UniProt	Q5RJP0\|ALD1_RAT Aldo-keto reductase family 1 member B7 (Gene Name=Akr1b7)

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Structure of PDB 3o3r Chain A Binding Site BS01