Structure of PDB 3o3o Chain A Binding Site BS01

Receptor Information

>3o3o Chain A (length=399) Species: 1496 (Clostridioides difficile)

EARVVINDLLAEQYANAFKAKEEGRPVGWSTSVFPQELAEVFDLNVLYPE
NQAAGVAAKKGSLELCEIAESKGYSIDLCAYARTNFGLLENGGCEALDMP
APDFLLCCNNICNQVIKWYENISRELDIPLIMIDTTFNNEDEVTQSRIDY
IKAQFEEAIKQLEIISGKKFDPKKFEEVMKISAENGRLWKYSMSLPADSS
PSPMNGFDLFTYMAVIVCARGKKETTEAFKLLIEELEDNMKTGKSSFRGE
EKYRIMMEGIPCWPYIGYKMKTLAKFGVNMTGSVYPHAWALQYEVNDLDG
MAVAYSTMFNNVNLDRMTKYRVDSLVEGKCDGAFYHMNRSCKLMSLIQYE
MQRRAAEETGLPYAGFDGDQADPRAFTNAQFETRIQGLVEVMEERKKLN

Ligand information

• Ligand ID: SF4
• InChI: InChI=1S/4Fe.4S
• InChIKey: LJBDFODJNLIPKO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
  CACTVS 3.385: S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
• Formula: Fe4 S4
• Name: IRON/SULFUR CLUSTER
• PDB chain: 3o3o Chain A Residue 409

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o3o Structural Basis for Reductive Radical Formation and Electron Recycling in (R)-2-Hydroxyisocaproyl-CoA Dehydratase.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): C84 C117 C346
• Binding residue (residue number reindexed from 1): C79 C112 C341
• Annotation score: 1

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

External links

• PDB: RCSB:3o3o, PDBe:3o3o, PDBj:3o3o
• PDBsum: 3o3o
• PubMed: 21366233
• UniProt: Q5U924|HADB_CLODI (R)-2-hydroxyisocaproyl-CoA dehydratase alpha subunit (Gene Name=hadB)