Structure of PDB 3pci Chain D Binding Site BS01

Receptor Information

>3pci Chain D (length=200) Species: 303 (Pseudomonas putida)

PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHIL
LLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFD
AGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQ
ANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF

Ligand information

• Ligand ID: IHB
• InChI: InChI=1S/C7H5IO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: BJZXBZGGLXHODK-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: OC(=O)c1ccc(O)c(I)c1
  OpenEye OEToolkits 1.5.0: c1cc(c(cc1C(=O)O)I)O
  ACDLabs 10.04: Ic1cc(C(=O)O)ccc1O
• Formula: C7 H5 I O3
• Name: 3-IODO-4-HYDROXYBENZOIC ACID
• ZINC: ZINC000000330968
• PDB chain: 3pci Chain P Residue 550

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pci Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
• Resolution: 2.21 Å
• Binding residue (original residue number in PDB): P15 Y16
• Binding residue (residue number reindexed from 1): P15 Y16
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): Y79 V114
• Catalytic site (residue number reindexed from 1): Y79 V114
• Enzyme Commision number: 1.13.11.3: protocatechuate 3,4-dioxygenase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0005506 iron ion binding
• GO:0008199 ferric iron binding
• GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
• GO:0018578 protocatechuate 3,4-dioxygenase activity
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process
• GO:0042952 beta-ketoadipate pathway

External links

• PDB: RCSB:3pci, PDBe:3pci, PDBj:3pci
• PDBsum: 3pci
• PubMed: 9254599
• UniProt: P00436|PCXA_PSEPU Protocatechuate 3,4-dioxygenase alpha chain (Gene Name=pcaG)