Structure of PDB 1c9w Chain A Binding Site BS01

Receptor Information
>1c9w Chain A (length=315) Species: 10029 (Cricetulus griseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STFVELSTKAKMPIVGLGTWQSPPGQVKEAVKVAIDAGYRHIDCAYAYYN
EHEVGEAIQEKIKEKAVRREDLFIVSKLWPTCFERKLLKEAFQKTLTDLK
LDYLDLYLIHWPQGLQPGKELFPKDDQGNVLTSKITFLDAWEVMEELVDE
GLVKALGVSNFNHFQIERILNKPGLKHKPVTNQVECHPYLTQEKLIEYCH
SKGITVTAYSPLGSPNRPWAKPEDPSLLEDPKIKEIAAKHKKTSAQVLIR
FHIQRNVVVIPKSVTPARIHENFQVFDFQLSDQEMATILGFNRNWRACLL
PETVNMEEYPYDAEY
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 chain1c9w Chain A Residue 350 [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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PDB1c9w Crystal structure of CHO reductase, a member of the aldo-keto reductase superfamily.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G18 T19 W20 Y48 H110 N160 Y209 S210 P211 L212 S214 N216 I260 K262 S263 V264 T265 R268 E271 N272
Binding residue
(residue number reindexed from 1)		G18 T19 W20 Y48 H110 N160 Y209 S210 P211 L212 S214 N216 I260 K262 S263 V264 T265 R268 E271 N272
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D43 Y48 K77 H110
Catalytic site (residue number reindexed from 1) D43 Y48 K77 H110
Enzyme Commision number 1.1.1.21: aldose reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1c9w, PDBe:1c9w, PDBj:1c9w
PDBsum1c9w
PubMed10651037
UniProtO08782|ALD2_CRIGR Aldose reductase-related protein 2 (Gene Name=AKR1B8)

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