Structure of PDB 8hnq Chain A Binding Site BS01

Receptor Information
>8hnq Chain A (length=286) Species: 2664417 (Devosia sp. D6-9) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMSEPNAALAGQFKIGGDLTINRLGFGAMRITGEGIWGQPKDVEEA
RRVLRRLKALGVNFVDTAESYGPEVSEQLIADELYPYDGFVIATKAGLQR
PGPNHWVQDGRPEVLRRGLEASLKRLKVERIDLWQLHRIDSKVPRDEQFA
AIAGFVKDGLVRHVGLSEVTVEEIEAAQKYFPVATIQNRYNLFDRASEEE
LEFCEANAIGFIPWAPLASGRVGGRPVLEAVAQRHGASPGQIALAWMLKR
SPVILPIPGTGKVAHLEENVAAAGITLSEGDMAELE
Ligand information
Ligand IDNAP
InChIInChI=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
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 3.341NC(=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 1.5.0c1cc(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
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8hnq Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hnq The structure of AKR13B2
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G26 M28 R29 Y66 R133 Q182 W209 A210 P211 L212 S214 G215 I252 P253 G254 T255 K257 H260 E263 N264
Binding residue
(residue number reindexed from 1)		G31 M33 R34 Y71 R138 Q187 W214 A215 P216 L217 S219 G220 I257 P258 G259 T260 K262 H265 E268 N269
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004033 aldo-keto reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8hnq, PDBe:8hnq, PDBj:8hnq
PDBsum8hnq
PubMed
UniProtA0A6B8QJ47

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