Structure of PDB 8qid Chain C Binding Site BS01

Receptor Information
>8qid Chain C (length=155) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPAGMFTVDERIE
MIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMA
QMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRL
LGKLR
Ligand information
Ligand ID0IM
InChIInChI=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)
InChIKeySMPJBTIFNUUWGQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
FormulaC11 H7 F3 N2 O2
Name1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
ChEMBLCHEMBL1540706
DrugBank
ZINCZINC000000057710
PDB chain8qid Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qid A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		T14 G16 H17 R90 T118 Y122 V125 S126 S127
Binding residue
(residue number reindexed from 1)		T14 G16 H17 R88 T116 Y120 V123 S124 S125
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8qid, PDBe:8qid, PDBj:8qid
PDBsum8qid
PubMed38896426
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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