Structure of PDB 1iun Chain B Binding Site BS01

Receptor Information

>1iun Chain B (length=276) Species: 294 (Pseudomonas fluorescens)

ANLEIGKSILAAGVLTNYHDVGEGQPVILIHGSGPGVSAYANWRLTIPAL
SKFYRVIAPDMVGFGFTDRPENYNYSKDSWVDHIIGIMDALEIEKAHIVG
NAFGGGLAIATALRYSERVDRMVLMGAAGTRFDVTEGLNAVWGYTPSIEN
MRNLLDIFAYDRSLVTDELARLRYEASIQPGFQESFSSMFPEPRQRWIDA
LASSDEDIKTLPNETLIIHGREDQVVPLSSSLRLGELIDRAQLHVFGRCG
HWTQIEQTDRFNRLVVEFFNEANTPK

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: 1iun Chain A Residue 308

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1iun Crystal structures of a meta-cleavage product hydrolase from Pseudomonas fluorescens IP01 (CumD) complexed with cleavage products
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): H245 R261
• Binding residue (residue number reindexed from 1): H244 R260
• 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): S33 G34 G36 N101 A102 F103 G126 V141 R173 F186 D223 H251 W252
• 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:1iun, PDBe:1iun, PDBj:1iun
• PDBsum: 1iun
• PubMed: 12192074
• UniProt: P96965