Structure of PDB 3o3n Chain B Binding Site BS01

Receptor Information
>3o3n Chain B (length=374) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAILSKMKEVVENPNAAVKKYKSETGKKAIGCFPVYCPEEIIHAAGMLP
VGIWGGQTELDLAKQYFPAFACSIMQSCLEYGLKGAYDELSGVIIPGMCD
TLICLGQNWKSAVPHIKYISLVHPQNRKLEAGVKYLISEYKGVKRELEEI
CGYEIEEAKIHESIEVYNEHRKTMRDFVEVAYKHSNTIKPSIRSLVIKSG
FFMRKEEHTELVKDLIAKLNAMPEEVCSGKKVLLTGILADSKDILDILED
NNISVVADDLAQETRQFRTDVPAGDDALERLARQWSNIEGCSLAYDPKKK
RGSLIVDEVKKKDIDGVIFCMMKFCDPEEYDYPLVRKDIEDSGIPTLYVE
IDQQTQNNEQARTRIQTFAEMMSL
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3o3n Chain B Residue 386 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o3n Structural Basis for Reductive Radical Formation and Electron Recycling in (R)-2-Hydroxyisocaproyl-CoA Dehydratase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C72 I74 M75 C99 L102 C325 P327
Binding residue
(residue number reindexed from 1)		C72 I74 M75 C99 L102 C325 P327
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.157: (R)-2-hydroxyisocaproyl-CoA dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006551 L-leucine metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3o3n, PDBe:3o3n, PDBj:3o3n
PDBsum3o3n
PubMed21366233
UniProtQ5U923|HADC_CLODI (R)-2-hydroxyisocaproyl-CoA dehydratase beta subunit (Gene Name=hadC)

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