Structure of PDB 3hf5 Chain A Binding Site BS01

Receptor Information
>3hf5 Chain A (length=115) Species: 395598 (Pseudomonas reinekei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEKIEGRMIRILYLLVKPESMSHEQFRKECVVHFQMSAGMPGLHKYEVR
LVAGNPTDTHVPYLDVGRIDAIGECWFASEEQYQVYMESDIRKAWFEHGK
YFIGQLKPFVTEELV
Ligand information
Ligand ID3ML
InChIInChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeyGXEVIPDDAUJTCF-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC(=O)O[C@H]1CC(=O)O
OpenEye OEToolkits 1.5.0CC1=CC(=O)OC1CC(=O)O
CACTVS 3.341CC1=CC(=O)O[CH]1CC(O)=O
CACTVS 3.341CC1=CC(=O)O[C@H]1CC(O)=O
ACDLabs 10.04O=C1OC(C(=C1)C)CC(=O)O
FormulaC7 H8 O4
Name[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
3-methylmuconolactone
ChEMBL
DrugBank
ZINCZINC000000902084
PDB chain3hf5 Chain A Residue 201 [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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PDB3hf5 Crystal structure and catalytic mechanism of 4-methylmuconolactone methylisomerase
Resolution1.4 Å
Binding residue
(original residue number in PDB)		Y6 H26 Y39 W87 F88
Binding residue
(residue number reindexed from 1)		Y14 H34 Y47 W95 F96
Annotation score5
Enzymatic activity
Enzyme Commision number 5.4.99.14: 4-carboxymethyl-4-methylbutenolide mutase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:3hf5, PDBe:3hf5, PDBj:3hf5
PDBsum3hf5
PubMed19801657
UniProtC5MR76

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