Structure of PDB 5exj Chain A Binding Site BS01

Receptor Information

>5exj Chain A (length=281) Species: 83332 (Mycobacterium tuberculosis H37Rv)

TRARIGPEYTELKNLVRREGLHTVCEEAGCPNIFECWEDREATFLIGGDQ
CTRRCDFCQIDTGKPAELDRDEPRRVADSVRTMGLRYATVTGVARDDLPD
GGAWLYAATVRAIKELNPSTGVELLIPDFNGEPTRLAEVFESGPEVLAHN
VETVPRIFKRIRPAFTYRRSLGVLTAARDAGLVTKSNLILGLGETSDEVR
TALGDLRDAGCDIVTITQYLRPSARHHPVERWVKPEEFVQFARFAEGLGF
AGVLAGPLVRSSYRAGRLYEQARNSRALASR

Ligand information

• Ligand ID: SF4
• InChI: InChI=1S/4Fe.4S
• InChIKey: LJBDFODJNLIPKO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
  CACTVS 3.385: S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
• Formula: Fe4 S4
• Name: IRON/SULFUR CLUSTER
• PDB chain: 5exj Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5exj Crystallographic snapshots of sulfur insertion by lipoyl synthase.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): C81 C85 C88 F195
• Binding residue (residue number reindexed from 1): C51 C55 C58 F165
• Annotation score: 1

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

External links

• PDB: RCSB:5exj, PDBe:5exj, PDBj:5exj
• PDBsum: 5exj
• PubMed: 27506792
• UniProt: P9WK91|LIPA_MYCTU Lipoyl synthase (Gene Name=lipA)