Structure of PDB 1m33 Chain A Binding Site BS01

Receptor Information

>1m33 Chain A (length=256) Species: 562 (Escherichia coli)

NIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGR
SRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVRAL
VTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDQQRTVERFLALQTMGTE
TARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRL
YGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVAL
KQRVGS

Ligand information

• Ligand ID: 3OH
• InChI: InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
• InChIKey: ALRHLSYJTWAHJZ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OCCC(O)=O
  ACDLabs 10.04: O=C(O)CCO
  OpenEye OEToolkits 1.5.0: C(CO)C(=O)O
• Formula: C3 H6 O3
• Name: 3-HYDROXY-PROPANOIC ACID
• ChEMBL: CHEMBL1205969
• DrugBank: DB03688
• ZINC: ZINC000000895452
• PDB chain: 1m33 Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1m33 Integrating structure, bioinformatics, and enzymology to discover function: BioH, a new carboxylesterase from Escherichia coli.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): W22 W81 S82 Q147 H235
• Binding residue (residue number reindexed from 1): W20 W79 S80 Q145 H233
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.85: pimeloyl-[acyl-carrier protein] methyl ester esterase.

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0052689 carboxylic ester hydrolase activity
• GO:0090499 pimelyl-[acyl-carrier protein] methyl ester esterase activity
• GO:0106435 carboxylesterase activity

Biological Process

• GO:0009102 biotin biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1m33, PDBe:1m33, PDBj:1m33
• PDBsum: 1m33
• PubMed: 12732651
• UniProt: P13001|BIOH_ECOLI Pimeloyl-[acyl-carrier protein] methyl ester esterase (Gene Name=bioH)