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Structure of PDB 1gs3 Chain A Binding Site BS01

Receptor Information
>1gs3 Chain A (length=123) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMFADDATVENPFGQPPIHGRE
QIAAFFRQGLKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIDV
MRFDEHGRIQTMQAFWSEVNLSV
Ligand information
Ligand IDEQU
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyPDRGHUMCVRDZLQ-WMZOPIPTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
CACTVS 3.341C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
OpenEye OEToolkits 1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
CACTVS 3.341C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
FormulaC18 H18 O2
NameEQUILENIN
ChEMBLCHEMBL225546
DrugBankDB03515
ZINCZINC000000393154
PDB chain1gs3 Chain A Residue 801 [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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PDB1gs3 Contribution of a Low-Barrier Hydrogen Bond to Catalysis by Delta-5-3-Ketosteroid Isomerase is not Extremely High Compared to that of an Ordinary Hydrogen Bond. Low-Barrier Hydrogen Bond of Pi Ksi
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y16 N40 F86 M90 D103 W120
Binding residue
(residue number reindexed from 1)		Y15 N39 F82 M86 D99 W116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 N40 D100 D103
Catalytic site (residue number reindexed from 1) Y15 N39 D96 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:1gs3, PDBe:1gs3, PDBj:1gs3
PDBsum1gs3
PubMed
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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