Structure of PDB 3pch Chain B Binding Site BS01

Receptor Information
>3pch Chain B (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 N Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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
Binding residue
(residue number reindexed from 1)		G14 P15
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=5.40,Ki=4uM
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

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Molecular Function
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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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