Structure of PDB 3pch Chain A Binding Site BS01

Receptor Information
>3pch Chain A (length=200) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIELLPETPSQTAGPYVHIGLALEAAGNPTRDQEIWNRLAKPDAPGEHIL
LLGQVYDGNGHLVRDSFLEVWQADANGEYQDAYNLENAFNSFGRTATTFD
AGEWTLHTVKPGVVNNAAGVPMAPHINISLFARGINIHLHTRLYFDDEAQ
ANAKCPVLNLIEQPQRRETLIAKRCEVDGKTAYRFDIRIQGEGETVFFDF
Ligand information
Ligand IDCHB
InChIInChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKeyQGNLHMKIGMZKJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)O
ACDLabs 10.04Clc1cc(C(=O)O)ccc1O
CACTVS 3.341OC(=O)c1ccc(O)c(Cl)c1
FormulaC7 H5 Cl O3
Name3-CHLORO-4-HYDROXYBENZOIC ACID
ChEMBL
DrugBank
ZINCZINC000000404324
PDB chain3pch Chain M Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3pch Structures of competitive inhibitor complexes of protocatechuate 3,4-dioxygenase: multiple exogenous ligand binding orientations within the active site.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G14 P15 R133
Binding residue
(residue number reindexed from 1)		G14 P15 R133
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Ki=4uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y79 V114 M122 H125 N127
Catalytic site (residue number reindexed from 1) Y79 V114 M122 H125 N127
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3pch, PDBe:3pch, PDBj:3pch
PDBsum3pch
PubMed9254599
UniProtP00436|PCXA_PSEPU Protocatechuate 3,4-dioxygenase alpha chain (Gene Name=pcaG)

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