Structure of PDB 1ohs Chain C Binding Site BS01

Receptor Information
>1ohs Chain C (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 C Residue 1126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		N38 F86 V95 F116
Binding residue
(residue number reindexed from 1)		N38 F86 V95 F116
Annotation score1
Enzymatic activity
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

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

[Back to BioLiP]