Structure of PDB 5cur Chain A Binding Site BS03

Receptor Information
>5cur Chain A (length=179) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HNPVVMVHGIGGASFNFAGIKSYLVSQGWSRDKLYAVDFWDETGTNENNG
PVLSEFVQKVLDETGAKKVDIVAHSMGGANTLYYIKNLDGGNKVANVVTL
GGANRLTTGKALPGTDPNQKILYTSIYSSADMIVMNYLSRLDGARNVQIH
GVGHIELLYSSQVNSLIKEGLNGGGQNTN
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 chain5cur Chain A Residue 204 [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]
PDB5cur Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Resolution1.302 Å
Binding residue
(original residue number in PDB)		I12 G13 N18 H76 S77 H156 I157
Binding residue
(residue number reindexed from 1)		I10 G11 N16 H74 S75 H154 I155
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5cur, PDBe:5cur, PDBj:5cur
PDBsum5cur
PubMed26388426
UniProtP37957|ESTA_BACSU Lipase EstA (Gene Name=estA)

[Back to BioLiP]