Structure of PDB 3zo7 Chain A Binding Site BS01

Receptor Information
>3zo7 Chain A (length=92) Species: 37919 (Rhodococcus opacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLYLVRMTVNLPRNLDPREEERLKASAKARSRTLQEQGQWRYLWRTTGKY
GNISVFDVNSHDELHEILWSLPFFPYLTIDVEPLSHHPARVG
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 A Residue 1093 [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)		A27 K28 R45 N52 F73
Binding residue
(residue number reindexed from 1)		A27 K28 R45 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
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Biological Process
External links
PDB RCSB:3zo7, PDBe:3zo7, PDBj:3zo7
PDBsum3zo7
PubMed23421784
UniProtQ8G9L0

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