Structure of PDB 7yy3 Chain A Binding Site BS01

Receptor Information
>7yy3 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 IDFIC
InChIInChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKeyWTXBRZCVLDTWLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)cc([nH]2)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2ccc(F)cc2c1
ACDLabs 10.04Fc1cc2c(cc1)nc(c2)C(=O)O
FormulaC9 H6 F N O2
Name5-fluoroindole-2-carboxylic acid
ChEMBLCHEMBL23507
DrugBank
ZINCZINC000000083028
PDB chain7yy3 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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PDB7yy3 Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Resolution1.535 Å
Binding residue
(original residue number in PDB)		A34 L36 G69 Q70 G71 L73 F76
Binding residue
(residue number reindexed from 1)		A34 L36 G69 Q70 G71 L73 F76
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:7yy3, PDBe:7yy3, PDBj:7yy3
PDBsum7yy3
PubMed35712348
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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