Structure of PDB 5ct6 Chain A Binding Site BS02

Receptor Information
>5ct6 Chain A (length=179) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HNPVVMVHGIGGASFNFAGIKSYLVSQGWSRDKLYAVDFWDKTGTNYNNG
PVLSRFVQKVLDETGAKKVDIVAHSMGGANTLYYIKNLDGGNKVANVVTL
GGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDGARNVQIH
GVGHIGLLYSSQVNSLIKEGLNGGGQNTN
Ligand information
Ligand IDBM0
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1
InChIKeyIQQRAVYLUAZUGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(C)CCn1cc[n+](c1)C
CACTVS 3.385CCCCn1cc[n+](C)c1
OpenEye OEToolkits 1.9.2CCCCn1cc[n+](c1)C
FormulaC8 H15 N2
Name1-butyl-3-methyl-1H-imidazol-3-ium;
1-butyl-3-methylimidazolium
ChEMBLCHEMBL1198608
DrugBank
ZINCZINC000015783059
PDB chain5ct6 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ct6 Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Resolution1.902 Å
Binding residue
(original residue number in PDB)		I12 G13 G14 N18 S77
Binding residue
(residue number reindexed from 1)		I10 G11 G12 N16 S75
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I12 S77 M78 D133 H156
Catalytic site (residue number reindexed from 1) I10 S75 M76 D131 H154
Enzyme Commision number 3.1.1.3: triacylglycerol lipase.
Gene Ontology
Molecular Function
GO:0004806 triacylglycerol lipase activity
GO:0016298 lipase activity
GO:0016787 hydrolase activity
Biological Process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005576 extracellular region

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Cellular Component
External links
PDB RCSB:5ct6, PDBe:5ct6, PDBj:5ct6
PDBsum5ct6
PubMed26388426
UniProtP37957|ESTA_BACSU Lipase EstA (Gene Name=estA)

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