Structure of PDB 5g2g Chain B Binding Site BS01

Receptor Information
>5g2g Chain B (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
DVMRFDEHGRIQTKQAYWSEVNLSVR
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 chain5g2g Chain B Residue 1129 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g2g Role of Conserved met112 Residue in the Catalytic Activity and Stability of Ketosteroid Isomerase.
Resolution1.599 Å
Binding residue
(original residue number in PDB)		Y16 D40 V88 L99 D103 K116 W120
Binding residue
(residue number reindexed from 1)		Y14 D38 V86 L97 D101 K114 W118
Annotation score1
Binding affinityMOAD: Kd=0.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 D40 D100 D103
Catalytic site (residue number reindexed from 1) Y14 D38 D98 D101
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:5g2g, PDBe:5g2g, PDBj:5g2g
PDBsum5g2g
PubMed27375051
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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