Structure of PDB 3hq0 Chain B Binding Site BS02

Receptor Information

>3hq0 Chain B (length=288) Species: 237609 (Pseudomonas alkylphenolica)

AMTGVLRPGHAQVRVLNLEEGIHFYRNVLGLVETGRDDQGRVYFKCWDER
DHSCYIIREADTAGIDFFGFKVLDKATLEKLDADLQAYGLTTTRIPAGEM
LETGERVRFELPSGHLIELYAEKTCVGNGISEVNPAPWNAQREHGIAPIQ
LDHCLLYGPNIAEVQKIFTEVLGFYLVERVLSPDGDSDMGIWLSCSHKVH
DIAFVEYPEKGKLHHCSFLLESWEQVLRAGDIMSMNEVNVDIGPTRHGVT
RGCTIYAWDPSGNRFETFMGGYHPYPDYEPLSWTYDNF

Ligand information

• Ligand ID: M3P
• InChI: InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2+,6-4+
• InChIKey: HVZGWILTESYJSP-WJPDYIDTSA-N
• SMILES:
  CACTVS 3.341: CC(=O)C=CC=C(O)C(O)=O
  CACTVS 3.341: CC(=O)\C=C\C=C(O)/C(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)C=CC=C(C(=O)O)O
  ACDLabs 10.04: O=C(\C=C\C=C(\O)C(=O)O)C
  OpenEye OEToolkits 1.5.0: CC(=O)\C=C\C=C(/C(=O)O)\O
• Formula: C7 H8 O4
• Name: (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
• PDB chain: 3hq0 Chain B Residue 311

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hq0 Crystal structure and functional analysis of the extradiol dioxygenase LapB from a long-chain alkylphenol degradation pathway in Pseudomonas
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): L156 W193 H215 V250 T251 Y257 E267
• Binding residue (residue number reindexed from 1): L155 W192 H214 V249 T250 Y256 E266
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H154 H201 H216 H248 Y257 E267
• Catalytic site (residue number reindexed from 1): H153 H200 H215 H247 Y256 E266
• Enzyme Commision number: 1.13.11.2: catechol 2,3-dioxygenase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0008198 ferrous iron binding
• GO:0018577 catechol 2,3-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:3hq0, PDBe:3hq0, PDBj:3hq0
• PDBsum: 3hq0
• PubMed: 19828456
• UniProt: Q7WYF5