Structure of PDB 4ke8 Chain A Binding Site BS01

Receptor Information
>4ke8 Chain A (length=248) Species: 129908 (Bacillus sp. H-257) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTVC
LPRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGGT
LTLYLAEHHPDICGIVPINAAVDIPAIAAGMTGGGELPRYLDSIGSDLKN
PDVKELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDEDHVVPP
GNADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHA
Ligand information
Ligand ID1QY
InChIInChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22)
InChIKeyVPIQHARZTFLBCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])O
ACDLabs 12.01[N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC)O
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
CACTVS 3.370CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
FormulaC17 H36 N3 O3 P
Nametetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
ChEMBL
DrugBank
ZINCZINC000098208012
PDB chain4ke8 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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PDB4ke8 Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F29 S97 M98 G131 L142 L170 V198 H226
Binding residue
(residue number reindexed from 1)		F28 S96 M97 G130 L141 L169 V197 H225
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
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Cellular Component
External links
PDB RCSB:4ke8, PDBe:4ke8, PDBj:4ke8
PDBsum4ke8
PubMed24014019
UniProtP82597|MGLP_BAC25 Thermostable monoacylglycerol lipase

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