Structure of PDB 4whr Chain A Binding Site BS01

Receptor Information
>4whr 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 ID3N8
InChIInChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
InChIKeyNFWGQJUHSAGJBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1F)O)O
ACDLabs 12.01Fc1cc(O)c(O)cc1
CACTVS 3.385Oc1ccc(F)cc1O
FormulaC6 H5 F O2
Name4-fluorobenzene-1,2-diol
ChEMBL
DrugBank
ZINCZINC000002244021
PDB chain4whr Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4whr Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		R167 E168
Binding residue
(residue number reindexed from 1)		R167 E168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.12,Kd=75uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4whr, PDBe:4whr, PDBj:4whr
PDBsum4whr
PubMed25548185
UniProtP00436|PCXA_PSEPU Protocatechuate 3,4-dioxygenase alpha chain (Gene Name=pcaG)

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