Structure of PDB 4ke8 Chain B Binding Site BS01

Receptor Information

>4ke8 Chain B (length=248) Species: 129908 (Bacillus sp. H-257)

SEQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTVC
LPRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGGT
LTLYLAEHHPDICGIVPINAAVDIPAIAAGMTGGGELPRYLDSIGSDLKN
PDVKELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDEDHVVPP
GNADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHA

Ligand information

• Ligand ID: 1QY
• InChI: InChI=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)
• InChIKey: VPIQHARZTFLBCM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])O
  ACDLabs 12.01: [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
  CACTVS 3.370: CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
• Formula: C17 H36 N3 O3 P
• Name: tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
• ZINC: ZINC000098208012
• PDB chain: 4ke8 Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ke8 Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): G28 F29 G31 S97 M98 G131 L142 E156 H226
• Binding residue (residue number reindexed from 1): G27 F28 G30 S96 M97 G130 L141 E155 H225
• Annotation score: 1

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

External links

• PDB: RCSB:4ke8, PDBe:4ke8, PDBj:4ke8
• PDBsum: 4ke8
• PubMed: 24014019
• UniProt: P82597|MGLP_BAC25 Thermostable monoacylglycerol lipase