Structure of PDB 4ke9 Chain A Binding Site BS01

Receptor Information

>4ke9 Chain A (length=247) Species: 129908 (Bacillus sp. H-257)

EQYPVLSGAEPFYAENGPVGVLLVHGFTGTPHSMRPLAEAYAKAGYTVCL
PRLKGHGTHYEDMERTTFHDWVASVEEGYGWLKQRCQTIFVTGLSMGGTL
TLYLAEHHPDICGIVPINAAVDIPAIAAGMTGGGELPRYLDSIGSDLKNP
DVKELAYEKTPTASLLQLARLMAQTKAKLDRIVCPALIFVSDEDHVVPPG
NADIIFQGISSTEKEIVRLRNSYHVATLDYDQPMIIERSLEFFAKHA

Ligand information

• Ligand ID: 1R1
• InChI: InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)
• InChIKey: HEAPPSCQSYJNSZ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
  CACTVS 3.370: CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
  ACDLabs 12.01: [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCCCC)O
• Formula: C19 H40 N3 O3 P
• Name: hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
• ZINC: ZINC000098208013
• PDB chain: 4ke9 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ke9 Conformational plasticity and ligand binding of bacterial monoacylglycerol lipase.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G28 F29 S97 M98 M132 L138 L167 L170 H226
• Binding residue (residue number reindexed from 1): G26 F27 S95 M96 M130 L136 L165 L168 H224
• 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:4ke9, PDBe:4ke9, PDBj:4ke9
• PDBsum: 4ke9
• PubMed: 24014019
• UniProt: P82597|MGLP_BAC25 Thermostable monoacylglycerol lipase