Structure of PDB 6ubq Chain A Binding Site BS01

Receptor Information
>6ubq Chain A (length=126) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGREQ
IAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVI
DVMRFDEHGRIQTMQAYWSEVNLSVR
Ligand information
Ligand IDASD
InChIInChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyAEMFNILZOJDQLW-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 1.7.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.370C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
FormulaC19 H26 O2
Name4-ANDROSTENE-3-17-DIONE
ChEMBLCHEMBL274826
DrugBankDB01536
ZINCZINC000004428526
PDB chain6ubq Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ubq Assessment of enzyme active site positioning and tests of catalytic mechanisms through X-ray-derived conformational ensembles.
Resolution1.2991 Å
Binding residue
(original residue number in PDB)		Y16 D40 F86 M90 L99 D103 W120
Binding residue
(residue number reindexed from 1)		Y14 D38 F84 M88 L97 D101 W118
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:6ubq, PDBe:6ubq, PDBj:6ubq
PDBsum6ubq
PubMed33376217
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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