Structure of PDB 4pkf Chain B Binding Site BS01

Receptor Information
>4pkf Chain B (length=69) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNQPHTEVGTARPCRSCKWQTPDPTDPHRGQCTANRHAMGGVWKRWLRDV
ENTTCSRHEEGKLSFRDHV
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 chain4pkf Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pkf Structures of benzylsuccinate synthase elucidate roles of accessory subunits in glycyl radical enzyme activation and activity.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		P16 C26 C29 W31 C44 C67 H70
Binding residue
(residue number reindexed from 1)		P4 C14 C17 W19 C32 C55 H58
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.11: benzylsuccinate synthase.
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:4pkf, PDBe:4pkf, PDBj:4pkf
PDBsum4pkf
PubMed24982148
UniProtO68396

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