Structure of PDB 8rca Chain B Binding Site BS01

Receptor Information
>8rca Chain B (length=214) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKMFFVDLSRCTACRGCQIACKQWKNLPAEETRNTGSHQNPPDLSYVTLK
TVRFTEKSRKGPGIDWLFFPEQCRHCVEPPCKGQADVDLEGAVVKDETTG
AVLFTELTAKVDGESVRSACPYDIPRIDPVTKRLSKCDMCNDRVQNGLLP
ACVKTCPTGTMNFGDEQEMLALAEKRLAEVKKTYPGAVLGDPNDVRVVYL
FTRDPKDFYEHAVA
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 chain8rca Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8rca Substrate-dependent oxidative inactivation of a W-dependent formate dehydrogenase involving selenocysteine displacement
Resolution1.664 Å
Binding residue
(original residue number in PDB)		C12 T13 A14 C15 R16 C18 C157 T159 T161 M162
Binding residue
(residue number reindexed from 1)		C11 T12 A13 C14 R15 C17 C156 T158 T160 M161
Annotation score4
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8rca, PDBe:8rca, PDBj:8rca
PDBsum8rca
PubMed39148770
UniProtQ72EJ0

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