Structure of PDB 8qid Chain A Binding Site BS01

Receptor Information

>8qid Chain A (length=157) Species: 36809 (Mycobacteroides abscessus)

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR

Ligand information

• Ligand ID: 0IM
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)
• InChIKey: SMPJBTIFNUUWGQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F
  CACTVS 3.385: OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
• Formula: C11 H7 F3 N2 O2
• Name: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• ChEMBL: CHEMBL1540706
• ZINC: ZINC000000057710
• PDB chain: 8qid Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8qid A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
• Resolution: 1.73 Å
• Binding residue (original residue number in PDB): T14 G16 H17 T118 Y122 V125 S126 S127
• Binding residue (residue number reindexed from 1): T14 G16 H17 T118 Y122 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:8qid, PDBe:8qid, PDBj:8qid
• PDBsum: 8qid
• PubMed: 38896426
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)