Structure of PDB 4whs Chain C Binding Site BS02

Receptor Information
>4whs Chain C (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 IDMUC
InChIInChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1
InChIKeyHPEKPJGPWNSAAV-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CC(=O)OC1CC(=O)O
OpenEye OEToolkits 1.5.0C1=CC(=O)O[C@H]1CC(=O)O
CACTVS 3.341OC(=O)C[C@@H]1OC(=O)C=C1
ACDLabs 10.04O=C(O)CC1OC(=O)C=C1
CACTVS 3.341OC(=O)C[CH]1OC(=O)C=C1
FormulaC6 H6 O4
Name[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
muconolactone
ChEMBL
DrugBank
ZINC
PDB chain4whs Chain C Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4whs Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		T169 I171 R184 F185 D186
Binding residue
(residue number reindexed from 1)		T169 I171 R184 F185 D186
Annotation score1
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:4whs, PDBe:4whs, PDBj:4whs
PDBsum4whs
PubMed25548185
UniProtP00436|PCXA_PSEPU Protocatechuate 3,4-dioxygenase alpha chain (Gene Name=pcaG)

[Back to BioLiP]