Structure of PDB 6ccl Chain A Binding Site BS01

Receptor Information
>6ccl Chain A (length=159) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEER
VALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQ
LAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVH
QALMAKLAV
Ligand information
Ligand IDEXG
InChIInChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2
InChIKeyAHFFRONGQSRICB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccccc1)Cn3c2cccnc2nc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cn2cnc3c2cccn3
CACTVS 3.385C(n1cnc2ncccc12)c3ccccc3
FormulaC13 H11 N3
Name1-benzyl-1H-imidazo[4,5-b]pyridine
ChEMBLCHEMBL4096768
DrugBank
ZINCZINC000038435336
PDB chain6ccl 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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PDB6ccl Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		A37 L73 M74 L102
Binding residue
(residue number reindexed from 1)		A36 L72 M73 L101
Annotation score1
Binding affinityMOAD: ic50=273uM
PDBbind-CN: -logKd/Ki=3.56,IC50=273uM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H17 K41 R90 S128
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:6ccl, PDBe:6ccl, PDBj:6ccl
PDBsum6ccl
PubMed29498517
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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