Structure of PDB 4ehu Chain A Binding Site BS01

Receptor Information
>4ehu Chain A (length=268) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTMGLDIGSTASKGVILKNGEDIVASETISSGTGTTGPSRVLEKLYGKT
GLAREDIKKVVVTGYGRMNYSDADKQISELSCHARGVNFIIPETRTIIDI
GGQDAKVLKLDNNGRLLNFLMNDKCAAGTGRFLDVMAKIIEVDVSELGSI
SMNSQNEVSISSTCTVFAESEVISHLSENAKIEDIVAGIHTSVAKRVSSL
VKRIGVQRNVVMVGGVARNSGIVRAMAREINTEIIVPDIPQLTGALGAAL
YAFDEAKESQKEVKNISA
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 chain4ehu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ehu On the ATP-Dependent Activation of the Radical Enzyme (R)-2-Hydroxyisocaproyl-CoA Dehydratase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C125 A126 C164 T165
Binding residue
(residue number reindexed from 1)		C125 A126 C164 T165
Annotation score4
Enzymatic activity
Enzyme Commision number 3.-.-.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase 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:4ehu, PDBe:4ehu, PDBj:4ehu
PDBsum4ehu
PubMed22827463
UniProtQ5U925|HADI_CLODI 2-hydroxyisocaproyl-CoA dehydratase activator (Gene Name=hadI)

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