Structure of PDB 1iuo Chain A Binding Site BS01

Receptor Information

>1iuo Chain A (length=272) Species: 294 (Pseudomonas fluorescens)

NLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPALS
KFYRVIAPDMVGFGFTDRPENYNYSKDSWVDHIIGIMDALEIEKAHIVGN
AFGGGLAIATALRYSERVDRMVLMGAAGTRFDVTEGLNAVWGYTPSIENM
RNLLDIFAYDRSLVTDELARLRYEASIQPGFQESFSSMFPEPRQRWIDAL
ASSDEDIKTLPNETLIIHGREDQVVPLSSSLRLGELIDRAQLHVFGRCGH
WTQIEQTDRFNRLVVEFFNEAN

Ligand information

• Ligand ID: ACT
• InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
• InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04: [O-]C(=O)C
  OpenEye OEToolkits 1.5.0: CC(=O)[O-]
  CACTVS 3.341: CC([O-])=O
• Formula: C2 H3 O2
• Name: ACETATE ION
• DrugBank: DB14511
• PDB chain: 1iuo Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1iuo Crystal structures of a meta-cleavage product hydrolase from Pseudomonas fluorescens IP01 (CumD) complexed with cleavage products
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): S34 A103 F104 H252
• Binding residue (residue number reindexed from 1): S32 A101 F102 H250
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S34 G35 G37 N102 A103 F104 G127 V142 R174 F187 D224 H252 W253
• Catalytic site (residue number reindexed from 1): S32 G33 G35 N100 A101 F102 G125 V140 R172 F185 D222 H250 W251
• Enzyme Commision number: 3.7.1.9: 2-hydroxymuconate-6-semialdehyde hydrolase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0016787 hydrolase activity

External links

• PDB: RCSB:1iuo, PDBe:1iuo, PDBj:1iuo
• PDBsum: 1iuo
• PubMed: 12192074
• UniProt: P96965