Structure of PDB 3zo7 Chain D Binding Site BS01

Receptor Information
>3zo7 Chain D (length=91) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLYLVRMTVNLPRNLDPREEERLKASAKARSRTLQEQGQWRYLWRTTGKY
GNISVFDVNSHDELHEILWSLPFFPYLTIDVEPLSHHPARV
Ligand information
Ligand IDK6H
InChIInChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1
InChIKeyKGCZGOVWTWDEQD-WUJLRWPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl
CACTVS 3.385OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1
OpenEye OEToolkits 1.9.2C1=CC(=O)OC1C(C(=O)O)Cl
ACDLabs 12.01O=C1OC(C=C1)C(Cl)C(=O)O
CACTVS 3.385OC(=O)[CH](Cl)[CH]1OC(=O)C=C1
FormulaC6 H5 Cl O4
Name(2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid;
5-CHLOROMUCONOLACTONE
ChEMBL
DrugBank
ZINC
PDB chain3zo7 Chain D Residue 1092 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zo7 Crystal Structure and Catalytic Mechanism of Chloromuconolactone Dehalogenase Clcf from Rhodococcus Opacus 1Cp.
Resolution2.224 Å
Binding residue
(original residue number in PDB)		N52 F73
Binding residue
(residue number reindexed from 1)		N52 F73
Annotation score2
Enzymatic activity
Enzyme Commision number 5.3.3.4: muconolactone Delta-isomerase.
Gene Ontology
Molecular Function
GO:0016159 muconolactone delta-isomerase activity
GO:0016853 isomerase 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:3zo7, PDBe:3zo7, PDBj:3zo7
PDBsum3zo7
PubMed23421784
UniProtQ8G9L0

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