Structure of PDB 5bwe Chain B Binding Site BS01

Receptor Information
>5bwe 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 chain5bwe 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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PDB5bwe Substrate-bound Structures of Benzylsuccinate Synthase Reveal How Toluene Is Activated in Anaerobic Hydrocarbon Degradation.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		P16 C26 C29 W31 C44 T66 C67 H70
Binding residue
(residue number reindexed from 1)		P4 C14 C17 W19 C32 T54 C55 H58
Annotation score4
Enzymatic activity
Enzyme Commision number ?
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:5bwe, PDBe:5bwe, PDBj:5bwe
PDBsum5bwe
PubMed26224635
UniProtO68396

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