Structure of PDB 6ccq Chain A Binding Site BS01

Receptor Information
>6ccq Chain A (length=156) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERV
ALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQL
AHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQ
ALMAKL
Ligand information
Ligand IDEX7
InChIInChI=1S/C15H13ClN2O/c16-11-4-1-3-10(9-11)7-8-14-17-12-5-2-6-13(19)15(12)18-14/h1-6,9,19H,7-8H2,(H,17,18)
InChIKeyOTJBWWCEPHZWEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12
ACDLabs 12.01c2c(c3nc(CCc1cc(ccc1)Cl)nc3cc2)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)CCc2[nH]c3c(n2)cccc3O
FormulaC15 H13 Cl N2 O
Name2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol;
2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol
ChEMBLCHEMBL4094974
DrugBank
ZINC
PDB chain6ccq 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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PDB6ccq Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		P8 G9 A37 L73 M74 A75 L102 M105 N106
Binding residue
(residue number reindexed from 1)		P6 G7 A35 L71 M72 A73 L100 M103 N104
Annotation score1
Binding affinityMOAD: ic50=0.25uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H16 K40 R89 S127
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:6ccq, PDBe:6ccq, PDBj:6ccq
PDBsum6ccq
PubMed29498517
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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