Structure of PDB 1lwi Chain B Binding Site BS01

Receptor Information
>1lwi Chain B (length=305) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSISLRVALNDGNFIPVLGFGTTVPAKDEVIKATKIAIDNGFRHFDSAY
LYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTL
KSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEK
CKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKML
DYCKSKDIILVSYCTLGSKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVA
LRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYN
NAKYF
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 chain1lwi Chain B Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lwi Structure of 3 alpha-hydroxysteroid/dihydrodiol dehydrogenase complexed with NADP+.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G22 T24 D50 Y55 H117 Q190 Y216 C217 L219 S221 A253 R270 S271 R276
Binding residue
(residue number reindexed from 1)		G22 T24 D47 Y52 H114 Q187 Y213 C214 L216 S218 A247 R264 S265 R270
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D47 Y52 K81 H114
Enzyme Commision number 1.1.1.50: 3alpha-hydroxysteroid 3-dehydrogenase (Si-specific).
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0016229 steroid dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0032052 bile acid binding
GO:0047023 androsterone dehydrogenase activity
GO:0047042 androsterone dehydrogenase (B-specific) activity
GO:0047086 ketosteroid monooxygenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0008202 steroid metabolic process
GO:0021766 hippocampus development
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1lwi, PDBe:1lwi, PDBj:1lwi
PDBsum1lwi
PubMed8718859
UniProtP23457|DIDH_RAT 3-alpha-hydroxysteroid dehydrogenase (Gene Name=Akr1c9)

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