Structure of PDB 5exi Chain A Binding Site BS01

Receptor Information
>5exi Chain A (length=278) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIGPEYTELKNLVRREGLHTVCEEAGCPNIFECWEDREATFLIGGDQCTR
RCDFCQIDTGKPAELDRDEPRRVADSVRTMGLRYATVTGVARDDLPDGGA
WLYAATVRAIKELNPSTGVELLIPDFNGEPTRLAEVFESGPEVLAHNVET
VPRIFKRIRPAFTYRRSLGVLTAARDAGLVTKSNLILGLGETSDEVRTAL
GDLRDAGCDIVTITQYLRPSARHHPVERWVKPEEFVQFARFAEGLGFAGV
LAGPLVRSSYRAGRLYEQARNSRALASR
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 chain5exi Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5exi Crystallographic snapshots of sulfur insertion by lipoyl synthase.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		C81 C85 C88 I90 F195
Binding residue
(residue number reindexed from 1)		C48 C52 C55 I57 F162
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.1.8: lipoyl synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016740 transferase activity
GO:0016992 lipoate synthase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009107 lipoate biosynthetic process
GO:0009249 protein lipoylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5exi, PDBe:5exi, PDBj:5exi
PDBsum5exi
PubMed27506792
UniProtP9WK91|LIPA_MYCTU Lipoyl synthase (Gene Name=lipA)

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