Structure of PDB 5zsx Chain A Binding Site BS03

Receptor Information

>5zsx Chain A (length=314) Species: 1302548 (Diaphorobacter sp. DS2)

MGVLRIGHASLKVMDMDAAVRHYENVLGMKTTMKDKAGNVYLKCWDEWDK
YSVILTPSDQAGMNHLAYKVEKEADLEALQQKIEAWGVKTTMLDEGTLPS
TGRMLQFKLPSGHEMRLYASKEFVGTDVGNINPDPWPDGLKGAGAHWLDH
CLLVCEMNPEAGINTVADNTRFVTECLDFFLTEQVLVGPGGSIQATTFLA
RTTTPHDIAFVGGPTSGLHHIAFFLDSWHDVLKAADVMAKNKVRIDVAPT
RHGITRGETIYFFDPSGNRNETFAGLGYLAQRDRPVTTWTEDQLGSAIFY
HTGYLEPSFTDVYT

Ligand information

• Ligand ID: 3FA
• InChI: InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: DXOSJQLIRGXWCF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Fc1cccc(O)c1O
  CACTVS 3.341: Oc1cccc(F)c1O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)F)O)O
• Formula: C6 H5 F O2
• Name: 3-FLUOROBENZENE-1,2-DIOL;
  3-FLUOROCATECHOL
• ChEMBL: CHEMBL1230120
• ZINC: ZINC000000164683
• PDB chain: 5zsx Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5zsx Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H150 F198 H206 H220 H252 I254 T255 Y261 E271 F273
• Binding residue (residue number reindexed from 1): H150 F198 H206 H220 H252 I254 T255 Y261 E271 F273
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): H150 H206 H220 H252 Y261 E271
• Catalytic site (residue number reindexed from 1): H150 H206 H220 H252 Y261 E271
• 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:5zsx, PDBe:5zsx, PDBj:5zsx
• PDBsum: 5zsx
• UniProt: A0A4V8GZK8