Structure of PDB 3hfk Chain D Binding Site BS01

Receptor Information
>3hfk Chain D (length=108) Species: 395598 (Pseudomonas reinekei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RMIRILYLLVKPESMSHEQFRKECVVHFQMSAGMPGLHKYEVRLVAGNPT
DTAVPYLDVGRIDAIGECWFASEEQYQVYMESDIRKAWFEHGKYFIGQLK
PFVTEELV
Ligand information
Ligand ID4ML
InChIInChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1
InChIKeyFIKLRROSHXQNFN-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C]1(CC(O)=O)OC(=O)C=C1
CACTVS 3.341C[C@@]1(CC(O)=O)OC(=O)C=C1
OpenEye OEToolkits 1.5.0CC1(C=CC(=O)O1)CC(=O)O
OpenEye OEToolkits 1.5.0C[C@@]1(C=CC(=O)O1)CC(=O)O
ACDLabs 10.04O=C1OC(C=C1)(CC(=O)O)C
FormulaC7 H8 O4
Name[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
4-methylmuconolactone
ChEMBL
DrugBank
ZINC
PDB chain3hfk Chain D 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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PDB3hfk Crystal structure and catalytic mechanism of 4-methylmuconolactone methylisomerase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y6 H26 Y39 F88
Binding residue
(residue number reindexed from 1)		Y7 H27 Y40 F89
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:3hfk, PDBe:3hfk, PDBj:3hfk
PDBsum3hfk
PubMed19801657
UniProtC5MR76

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