Structure of PDB 1q13 Chain B Binding Site BS01

Receptor Information
>1q13 Chain B (length=317) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKFQRVALSDGHFIPVLGFGTYAPEEVPKSKAMEATKIAIDAGFRHIDS
AYFYKNEKEVGLAIRSKIADGTVKREDIFYTSKLWCTFHRPELVRPSLED
SLKNLQLDYVDLYIIHFPTALKPGVEIIPTDEHGKAIFDTVDICATWEAM
EKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQGK
LLEFCKSKGIVLVAYSALGSHREPSAPVLLEDPLIGALAKKHQQTPALIA
LRYQLQRGIVVLAKSFTEKRIKENIQVFEFQLPSEDMKVIDSLNRNFRYV
TADFAIGHPNYPFSDEY
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 chain1q13 Chain B Residue 402 [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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PDB1q13 Loop relaxation, a mechanism that explains the reduced specificity of rabbit 20alpha-hydroxysteroid dehydrogenase, a member of the aldo-keto reductase superfamily.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		G22 Y24 D50 Y55 H117 Q190 Y216 S217 L219 S221 H222 L236 A253 L268 K270 S271 T273 R276 E279 N280
Binding residue
(residue number reindexed from 1)		G21 Y23 D49 Y54 H116 Q189 Y215 S216 L218 S220 H221 L230 A247 L262 K264 S265 T267 R270 E273 N274
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D49 Y54 K83 H116
Enzyme Commision number 1.1.1.149: 20alpha-hydroxysteroid dehydrogenase.
1.1.1.189: prostaglandin-E2 9-reductase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0032052 bile acid binding
GO:0047006 17-alpha,20-alpha-dihydroxypregn-4-en-3-one dehydrogenase activity
GO:0047023 androsterone dehydrogenase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0050221 prostaglandin E2 9-reductase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
GO:0042448 progesterone metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1q13, PDBe:1q13, PDBj:1q13
PDBsum1q13
PubMed15123423
UniProtP80508|PE2R_RABIT Prostaglandin-E(2) 9-reductase (Gene Name=AKR1C5)

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