Structure of PDB 6cck Chain B Binding Site BS01

Receptor Information
>6cck Chain B (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 IDEXJ
InChIInChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyNHMPMHHRMRFBHQ-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl
CACTVS 3.385CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
CACTVS 3.385CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
ACDLabs 12.01C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl
FormulaC15 H13 Cl N6 O
Name(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
ChEMBL
DrugBank
ZINC
PDB chain6cck 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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PDB6cck Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		P8 G9 T10 A37 S39 F70 S71 D72 L73 M74 L102
Binding residue
(residue number reindexed from 1)		P8 G9 T10 A37 S39 F70 S71 D72 L73 M74 L102
Annotation score1
Binding affinityMOAD: ic50=0.037uM
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:6cck, PDBe:6cck, PDBj:6cck
PDBsum6cck
PubMed29498517
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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