Structure of PDB 1esd Chain A Binding Site BS01

Receptor Information

>1esd Chain A (length=302) Species: 1930 (Streptomyces scabiei)

DPVPTVFFGDSYTANFGIAPVTNQDSERGWCFQAKENYPAVATRSLADKG
ITLDVQADVSCGGALIHHFWEKQELPFGAGELPPQQDALKQDTQLTVGSL
GGNTLGFNRILKQCSDELRKPSLLPGDPVDGDEPAAKCGEFFGTGDGKQW
LDDQFERVGAELEELLDRIGYFAPDAKRVLVGYPRLVPEDTTKCLTAAPG
QTQLPFADIPQDALPVLDQIQKRLNDAMKKAAADGGADFVDLYAGTGANT
ACDGADRGIGGLLEDSQLELLGTKIPWYAHPNDKGRDIQAKQVADKIEEI
LN

Ligand information

• Ligand ID: VXA
• InChI: InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
• InChIKey: BCDIWLCKOCHCIH-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.5.0: CP(=O)[O-]
  CACTVS 3.341: C[PH]([O-])=O
  ACDLabs 10.04: [O-]P(=O)C
  OpenEye OEToolkits 1.5.0: C[P@H](=O)[O-]
• Formula: C H4 O2 P
• Name: METHYLPHOSPHONIC ACID ESTER GROUP
• DrugBank: DB02825
• PDB chain: 1esd Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1esd A novel variant of the catalytic triad in the Streptomyces scabies esterase.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S14 N106 H283
• Binding residue (residue number reindexed from 1): S11 N103 H280
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S14 G66 N106 W280 H283
• Catalytic site (residue number reindexed from 1): S11 G63 N103 W277 H280
• Enzyme Commision number: 3.1.1.-

Gene Ontology

Molecular Function

• GO:0004806 triacylglycerol lipase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0052689 carboxylic ester hydrolase activity

Biological Process

• GO:0019433 triglyceride catabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1esd, PDBe:1esd, PDBj:1esd
• PDBsum: 1esd
• PubMed: 7773790
• UniProt: P22266|ESTA_STRSC Esterase (Gene Name=estA)