Structure of PDB 4ke6 Chain A Binding Site BS01

Receptor Information
>4ke6 Chain A (length=247) Species: 129908 (Bacillus sp. H-257) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSEQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTV
CLPRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGG
TLTLYLAEHHPDICGIVPINAAVDIPAIAAGMGGELPRYLDSIGSDLKNP
DVKELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDENHVVPPG
NADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHA
Ligand information
Ligand ID1QW
InChIInChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
InChIKeyARIWANIATODDMH-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCC(=O)OC[C@H](O)CO
ACDLabs 12.01O=C(OCC(O)CO)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC[C@@H](CO)O
CACTVS 3.370CCCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OCC(CO)O
FormulaC15 H30 O4
Name(2R)-2,3-dihydroxypropyl dodecanoate;
1-Lauroyl-rac-glycerol
ChEMBL
DrugBank
ZINCZINC000008437476
PDB chain4ke6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ke6 Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F29 S97 M98 E156
Binding residue
(residue number reindexed from 1)		F29 S97 M98 E154
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.23: acylglycerol lipase.
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0047372 monoacylglycerol lipase activity
GO:0052689 carboxylic ester hydrolase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4ke6, PDBe:4ke6, PDBj:4ke6
PDBsum4ke6
PubMed24014019
UniProtP82597|MGLP_BAC25 Thermostable monoacylglycerol lipase

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