Structure of PDB 7yya Chain A Binding Site BS01

Receptor Information
>7yya Chain A (length=157) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR
Ligand information
Ligand IDEQ5
InChIInChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
InChIKeyOSWNOVFZARRSKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCn1ccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccn2CCC(=O)O
FormulaC11 H11 N O2
Name3-indol-1-ylpropanoic acid
ChEMBLCHEMBL3422320
DrugBank
ZINCZINC000000179924
PDB chain7yya Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7yya Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Resolution1.807 Å
Binding residue
(original residue number in PDB)		P7 H17 V20 K87 G88 R90 T118
Binding residue
(residue number reindexed from 1)		P7 H17 V20 K87 G88 R90 T118
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic 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:7yya, PDBe:7yya, PDBj:7yya
PDBsum7yya
PubMed35712348
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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