Structure of PDB 6chq Chain A Binding Site BS01

Receptor Information
>6chq Chain A (length=160) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEE
RVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEM
QLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENV
HQALMAKLAV
Ligand information
Ligand IDF0V
InChIInChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
InChIKeyQGHMESXINCFELP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
CACTVS 3.385Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3nc(Cc4ccccc4)[nH]c3n1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1Cl)Nc2cc(nc3[n+]2nc([nH]3)Cc4ccccc4)C
FormulaC20 H19 Cl N5
Name2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
ChEMBL
DrugBank
ZINC
PDB chain6chq 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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PDB6chq Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		G9 T10 A37 L73 M74 Y98 L102
Binding residue
(residue number reindexed from 1)		G9 T10 A37 L73 M74 Y98 L102
Annotation score1
Binding affinityMOAD: ic50=4.4uM
PDBbind-CN: -logKd/Ki=5.36,IC50=4.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H18 K42 R91 S129
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
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:6chq, PDBe:6chq, PDBj:6chq
PDBsum6chq
PubMed29551072
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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