Structure of PDB 8qiy Chain B Binding Site BS01

Receptor Information

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

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR

Ligand information

• Ligand ID: VCC
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)
• InChIKey: NWURCYDONMHVOP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)N)n2c(c(cn2)C(=O)O)C(F)(F)F
  CACTVS 3.385: Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F
• Formula: C11 H8 F3 N3 O2
• Name: 1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PDB chain: 8qiy Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qiy A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
• Resolution: 1.5149 Å
• Binding residue (original residue number in PDB): T14 G16 H17 R90 T118 V125 S126 S127
• Binding residue (residue number reindexed from 1): T14 G16 H17 R90 T118 V125 S126 S127
• 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:8qiy, PDBe:8qiy, PDBj:8qiy
• PDBsum: 8qiy
• PubMed: 38896426
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)