Structure of PDB 8qj8 Chain C Binding Site BS01

Receptor Information
>8qj8 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 IDVIW
InChIInChI=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)
InChIKeyBKQXGEWLSIEDTQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cn2CCC(=O)O)c3cccc(c3C#N)N
CACTVS 3.385Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
FormulaC18 H15 N3 O2
Name3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qj8 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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PDB8qj8 A fragment based competitive 19F LB-NMR platform for hotspot directed ligand profiling.
Resolution1.538 Å
Binding residue
(original residue number in PDB)		C6 P7 G8 S9 F10 G16 H17 K87 G88 T118 V125
Binding residue
(residue number reindexed from 1)		C6 P7 G8 S9 F10 G16 H17 K85 G86 T116 V123
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:8qj8, PDBe:8qj8, PDBj:8qj8
PDBsum8qj8
PubMed38896426
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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