Structure of PDB 1lbs Chain B Binding Site BS01

Receptor Information

>1lbs Chain B (length=317)

LPSGSDPAFSQPKSVLDAGLTCQGASPSSVSKPILLVPGTGTTGPQSFDS
NWIPLSTQLGYTPCWISPPPFMLNDTQVNTEYMVNAITALYAGSGNNKLP
VLTWSQGGLVAQWGLTFFPSIRSKVDRLMAFAPDYKGTVLAGPLDALAVS
APSVWQQTTGSALTTALRNAGGLTQIVPTTNLYSATDEIVQPQVSNSPLD
SSYLFNGKNVQAQAVCGPLFVIDHAGSLTSQFSYVVGRSALRSTTGQARS
ADYGITDCNPLPANDLTPEQKVAAAALLAPAAAAIVAGPKQNCEPDLMPY
ARPFAVGKRTCSGIVTP

Ligand information

• Ligand ID: HEE
• InChI: InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
• InChIKey: XPLOQMVUXWZLET-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCP(=O)(O)OCC
  OpenEye OEToolkits 1.5.0: CCCCCC[P@](=O)(O)OCC
  CACTVS 3.341: CCCCCC[P](O)(=O)OCC
  ACDLabs 10.04: O=P(O)(OCC)CCCCCC
  CACTVS 3.341: CCCCCC[P@@](O)(=O)OCC
• Formula: C8 H19 O3 P
• Name: N-HEXYLPHOSPHONATE ETHYL ESTER
• ChEMBL: CHEMBL119521
• DrugBank: DB04321
• ZINC: ZINC000005973159
• PDB chain: 1lbs Chain B Residue 900

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1lbs Crystallographic and molecular-modeling studies of lipase B from Candida antarctica reveal a stereospecificity pocket for secondary alcohols.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): G39 T40 S105 Q106 D134 I189 H224 L278
• Binding residue (residue number reindexed from 1): G39 T40 S105 Q106 D134 I189 H224 L278
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.3: triacylglycerol lipase.

Gene Ontology

Molecular Function

• GO:0004806 triacylglycerol lipase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0016042 lipid catabolic process

External links

• PDB: RCSB:1lbs, PDBe:1lbs, PDBj:1lbs
• PDBsum: 1lbs
• PubMed: 8527460
• UniProt: P41365|LIPB_PSEA2 Lipase B