Structure of PDB 7yy2 Chain B Binding Site BS01

Receptor Information
>7yy2 Chain B (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 IDEP8
InChIInChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
InChIKeyKHUCHDHRSOJGSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4
FormulaC21 H19 N3 O3
Name5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain7yy2 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7yy2 Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Resolution1.598 Å
Binding residue
(original residue number in PDB)		C6 P7 T14 G16 H17 V20 K87 G88 R90 T118 Y122 V125 S126 S127
Binding residue
(residue number reindexed from 1)		C6 P7 T14 G16 H17 V20 K85 G86 R88 T116 Y120 V123 S124 S125
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:7yy2, PDBe:7yy2, PDBj:7yy2
PDBsum7yy2
PubMed35712348
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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