Structure of PDB 8qix Chain B Binding Site BS01

Receptor Information

>8qix Chain B (length=157) Species: 36809 (Mycobacteroides abscessus)

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR

Ligand information

• Ligand ID: VJ7
• InChI: InChI=1S/C24H22N2O4S/c1-18-17-26(23-10-6-5-9-22(18)23)16-15-24(27)25-31(28,29)21-13-11-20(12-14-21)30-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,25,27)
• InChIKey: ZPEFTTKCRHGFDO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cn(c2c1cccc2)CCC(=O)NS(=O)(=O)c3ccc(cc3)Oc4ccccc4
  CACTVS 3.385: Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(Oc3ccccc3)cc2)c4ccccc14
• Formula: C24 H22 N2 O4 S
• Name: 3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
• PDB chain: 8qix Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qix A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
• Resolution: 1.579 Å
• Binding residue (original residue number in PDB): P7 G8 S9 H17 V20 A34 L36 G69 G71 L73 G88
• Binding residue (residue number reindexed from 1): P7 G8 S9 H17 V20 A34 L36 G69 G71 L73 G88
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004595 pantetheine-phosphate adenylyltransferase activity
• GO:0005524 ATP binding
• GO:0016779 nucleotidyltransferase activity

Biological Process

• GO:0015937 coenzyme A biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8qix, PDBe:8qix, PDBj:8qix
• PDBsum: 8qix
• PubMed: 38896426
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)