Structure of PDB 1j96 Chain B Binding Site BS01

Receptor Information
>1j96 Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHID
SAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALE
RSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKILFDTVDLCATWEAMEKCK
DAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDF
CKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALI
ALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRY
LTLDIFAGPPNYPFSDEY
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 chain1j96 Chain B Residue 902 [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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PDB1j96 Structure of the human 3alpha-hydroxysteroid dehydrogenase type 3 in complex with testosterone and NADP at 1.25-A resolution.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		G22 T23 Y24 D50 Y55 H117 N167 Q190 Y216 S217 L219 S221 H222 A253 L268 K270 S271 R276 Q279 N280 L306
Binding residue
(residue number reindexed from 1)		G22 T23 Y24 D50 Y55 H117 N162 Q185 Y211 S212 L214 S216 H217 A248 L263 K265 S266 R271 Q274 N275 L301
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D50 Y55 K84 H117
Enzyme Commision number 1.-.-.-
1.1.1.112: indanol dehydrogenase.
1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase.
1.1.1.357: 3alpha-hydroxysteroid 3-dehydrogenase.
1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
1.3.1.20: trans-1,2-dihydrobenzene-1,2-diol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0031406 carboxylic acid binding
GO:0032052 bile acid binding
GO:0047023 androsterone dehydrogenase activity
GO:0047044 androstan-3-alpha,17-beta-diol dehydrogenase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0047115 trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
GO:0047718 indanol dehydrogenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007586 digestion
GO:0008202 steroid metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0030855 epithelial cell differentiation
GO:0042448 progesterone metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0071395 cellular response to jasmonic acid stimulus
GO:0071799 cellular response to prostaglandin D stimulus
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:1j96, PDBe:1j96, PDBj:1j96
PDBsum1j96
PubMed11514561
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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