Structure of PDB 3hfk Chain B Binding Site BS01

Receptor Information
>3hfk Chain B (length=116) Species: 395598 (Pseudomonas reinekei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFEKIEGRMIRILYLLVKPESMSHEQFRKECVVHFQMSAGMPGLHKYEV
RLVAGNPTDTAVPYLDVGRIDAIGECWFASEEQYQVYMESDIRKAWFEHG
KYFIGQLKPFVTEELV
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 B Residue 201 [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]
PDB3hfk Crystal structure and catalytic mechanism of 4-methylmuconolactone methylisomerase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y6 H26 Y39 W87 F88 I95
Binding residue
(residue number reindexed from 1)		Y15 H35 Y48 W96 F97 I104
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

[Back to BioLiP]