Structure of PDB 5exk Chain I Binding Site BS03

Receptor Information
>5exk Chain I (length=296) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRLEVRNAQTPIERKPPWIKTRARIGPEYTELKNLVRREGLHTVCEEAGC
PNIFECWEDREATFLIGGDQCTRRCDFCQIDTGKPAELDRDEPRRVADSV
RTMGLRYATVTGVARDDLPDGGAWLYAATVRAIKELNPSTGVELLIPDFN
GEPTRLAEVFESGPEVLAHNVETVPRIFKRIRPAFTYRRSLGVLTAARDA
GLVTKSNLILGLGETSDEVRTALGDLRDAGCDIVTITQYLRPSARHHPVE
RWVKPEEFVQFARFAEGLGFAGVLAGPLVRSSYRAGRLYEQARNSR
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 chain5exk Chain I Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5exk Crystallographic snapshots of sulfur insertion by lipoyl synthase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		C81 R83 C85 F87 C88 R192 F195
Binding residue
(residue number reindexed from 1)		C71 R73 C75 F77 C78 R182 F185
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:5exk, PDBe:5exk, PDBj:5exk
PDBsum5exk
PubMed27506792
UniProtP9WK91|LIPA_MYCTU Lipoyl synthase (Gene Name=lipA)

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