Structure of PDB 1ohs Chain B Binding Site BS01

Receptor Information
>1ohs Chain B (length=125) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPEHMTAVVQRFVAALNAGDLDGIVALFADDATVENPVGSEPRSGTAA
IREFYANSLKLPLAVELTQEVRAVANEAAFAFIVSFEYQGRKTVVAPIDH
FRFNGAGKVVSMRALFGEKNIHAGA
Ligand information
Ligand ID5SD
InChIInChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
InChIKeyRAJWOBJTTGJROA-WZNAKSSCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 10.04O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
CACTVS 3.341C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C
CACTVS 3.341C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
FormulaC19 H28 O2
Name5ALPHA-ANDROSTAN-3,17-DIONE
ChEMBLCHEMBL1230438
DrugBankDB01561
ZINCZINC000003881403
PDB chain1ohs Chain B Residue 1326 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ohs Crystal Structure of 5-3-Ketosteroid Isomerase Mutant Y14F/D38N from Pseudomonas Testosteroni Complexed with Androstanedione
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F214 N238 F254 Y255 F286 D299 F316
Binding residue
(residue number reindexed from 1)		F14 N38 F54 Y55 F86 D99 F116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F214 N238 A296 D299
Catalytic site (residue number reindexed from 1) F14 N38 A96 D99
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0008202 steroid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ohs, PDBe:1ohs, PDBj:1ohs
PDBsum1ohs
PubMed
UniProtP00947|SDIS_COMTE Steroid Delta-isomerase (Gene Name=ksi)

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