Structure of PDB 3o3n Chain C Binding Site BS01

Receptor Information
>3o3n Chain C (length=401) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKEARVVINDLLAEQYANAFKAKEEGRPVGWSTSVFPQELAEVFDLNVLY
PENQAAGVAAKKGSLELCEIAESKGYSIDLCAYARTNFGLLENGGCEALD
MPAPDFLLCCNNICNQVIKWYENISRELDIPLIMIDTTFNNEDEVTQSRI
DYIKAQFEEAIKQLEIISGKKFDPKKFEEVMKISAENGRLWKYSMSLPAD
SSPSPMNGFDLFTYMAVIVCARGKKETTEAFKLLIEELEDNMKTGKSSFR
GEEKYRIMMEGIPCWPYIGYKMKTLAKFGVNMTGSVYPHAWALQYEVNDL
DGMAVAYSTMFNNVNLDRMTKYRVDSLVEGKCDGAFYHMNRSCKLMSLIQ
YEMQRRAAEETGLPYAGFDGDQADPRAFTNAQFETRIQGLVEVMEERKKL
N
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 C Residue 409 [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)		C84 Y86 C117 C346
Binding residue
(residue number reindexed from 1)		C81 Y83 C114 C343
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
UniProtQ5U924|HADB_CLODI (R)-2-hydroxyisocaproyl-CoA dehydratase alpha subunit (Gene Name=hadB)

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