Structure of PDB 7fhr Chain A Binding Site BS02

Receptor Information

>7fhr Chain A (length=437) Species: 266264 (Cupriavidus metallidurans CH34)

HMLSREDNELLVRVGPGTAMGTMMRLYWIPFLKSSEVTAGGQPYRVRLLG
EDLVAFRDNSGNVGLVDHTCPHRGAPMVFGRNENDGLRCVYHGWKFKVSG
QCEEMPCEPADSPMCKRMKIKAYPVKERNGILWAYMGPDAENAPELPDVE
WNMVPEEQVAISMRVQECNWLQALEGELDSAHAAILHGRVGEINQWRQAQ
DLSPTFECVQHDAGISIGARRKTPDGENYVRVNQFLMPFWTLVPPQSQFP
ELSGHAWVPIDDEHTLCLMFSYHPAKPFYERTRKLFKEGHNGRETGHHSD
NAFEKRPVTEPYHTYWSKFNRGNAYQFDYQSQVEKYNSGMPGLWIQDAAC
QSGTTPILDRSKEHLGTSDTGVARMRRVLLEAVKKLVATGEHPVSSNAPA
AFRWRAVSLTIPLGGDWTKLGEEAMRAEPGKDFGYTP

Ligand information

• Ligand ID: FES
• InChI: InChI=1S/2Fe.2S
• InChIKey: NIXDOXVAJZFRNF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: [Fe]1S[Fe]S1
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: S1[Fe]S[Fe]1
• Formula: Fe2 S2
• Name: FE2/S2 (INORGANIC) CLUSTER
• PDB chain: 7fhr Chain A Residue 506

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fhr Molecular insights into substrate recognition and catalysis by phthalate dioxygenase from Comamonas testosteroni.
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): C69 H71 R72 C88 Y90 H91 W93
• Binding residue (residue number reindexed from 1): C70 H72 R73 C89 Y91 H92 W94
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.12.7: phthalate 4,5-dioxygenase.

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0016491 oxidoreductase activity
• GO:0018620 phthalate 4,5-dioxygenase activity
• GO:0046872 metal ion binding
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:7fhr, PDBe:7fhr, PDBj:7fhr
• PDBsum: 7fhr
• PubMed: 34800435
• UniProt: Q1LBR9