Structure of PDB 4ke7 Chain A Binding Site BS01

Receptor Information

>4ke7 Chain A (length=245) Species: 129908 (Bacillus sp. H-257)

MSEQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTV
CLPRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGG
TLTLYLAEHHPDICGIVPINAAVDIPAIAAGMLPRYLDSIGSDLKNPDVK
ELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDEDHVVPPGNAD
IIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHAG

Ligand information

• Ligand ID: 1QX
• InChI: InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)
• InChIKey: AGXZEEFRFDZECI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.370: CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
  ACDLabs 12.01: [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCC)O
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
• Formula: C15 H32 N3 O3 P
• Name: dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
• ZINC: ZINC000098208011
• PDB chain: 4ke7 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ke7 Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
• Resolution: 1.699 Å
• Binding residue (original residue number in PDB): F29 S97 M98 I125 G131 M132 L170 V198 H226
• Binding residue (residue number reindexed from 1): F29 S97 M98 I125 G131 M132 L165 V193 H221
• 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:4ke7, PDBe:4ke7, PDBj:4ke7
• PDBsum: 4ke7
• PubMed: 24014019
• UniProt: P82597|MGLP_BAC25 Thermostable monoacylglycerol lipase