Structure of PDB 4ke8 Chain C Binding Site BS01

Receptor Information
>4ke8 Chain C (length=249) 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
GNADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHAG
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 C 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)		G28 F29 S97 M98 A127 L142 I145 G146 D148 E156 V198 H226 V227
Binding residue
(residue number reindexed from 1)		G27 F28 S96 M97 A126 L141 I144 G145 D147 E155 V197 H225 V226
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:4ke8, PDBe:4ke8, PDBj:4ke8
PDBsum4ke8
PubMed24014019
UniProtP82597|MGLP_BAC25 Thermostable monoacylglycerol lipase

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