Structure of PDB 8qj8 Chain B Binding Site BS01

Receptor Information

>8qj8 Chain B (length=157) Species: 36809 (Mycobacteroides abscessus)

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR

Ligand information

• Ligand ID: VIW
• InChI: InChI=1S/C18H15N3O2/c19-10-14-12(5-3-6-16(14)20)15-11-21(9-8-18(22)23)17-7-2-1-4-13(15)17/h1-7,11H,8-9,20H2,(H,22,23)
• InChIKey: BKQXGEWLSIEDTQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3C#N)N
  CACTVS 3.385: Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
• Formula: C18 H15 N3 O2
• Name: 3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
• PDB chain: 8qj8 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qj8 A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
• Resolution: 1.538 Å
• Binding residue (original residue number in PDB): C6 P7 G8 S9 F10 G16 H17 K87 G88 R90 T118 V125
• Binding residue (residue number reindexed from 1): C6 P7 G8 S9 F10 G16 H17 K87 G88 R90 T118 V125
• 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:8qj8, PDBe:8qj8, PDBj:8qj8
• PDBsum: 8qj8
• PubMed: 38896426
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)