Structure of PDB 6ckw Chain A Binding Site BS01

Receptor Information
>6ckw Chain A (length=157) 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
ALMAKLA
Ligand information
Ligand IDF6D
InChIInChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
InChIKeyTVYFBBBTUXLKKX-WOJBJXKFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)nc(n2)N[C@H](CC#N)c3cccc(c3)Cl)NC[C@H](c4ccccc4OC)N
CACTVS 3.385COc1ccccc1[C@H](N)CNc2cc(C)nc3nc(N[C@H](CC#N)c4cccc(Cl)c4)nn23
OpenEye OEToolkits 2.0.6Cc1cc(n2c(n1)nc(n2)NC(CC#N)c3cccc(c3)Cl)NCC(c4ccccc4OC)N
CACTVS 3.385COc1ccccc1[CH](N)CNc2cc(C)nc3nc(N[CH](CC#N)c4cccc(Cl)c4)nn23
ACDLabs 12.01c1(OC)ccccc1C(CNc2n4c(nc(C)c2)nc(NC(CC#N)c3cc(ccc3)Cl)n4)N
FormulaC24 H25 Cl N8 O
Name(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
ChEMBLCHEMBL4070151
DrugBank
ZINC
PDB chain6ckw 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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PDB6ckw Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		P8 G9 A37 S39 F70 S71 D72 L73 M74 Y98 L102 M105
Binding residue
(residue number reindexed from 1)		P6 G7 A35 S37 F68 S69 D70 L71 M72 Y96 L100 M103
Annotation score1
Binding affinityMOAD: Kd=0.83nM
PDBbind-CN: -logKd/Ki=9.08,Kd=0.83nM
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:6ckw, PDBe:6ckw, PDBj:6ckw
PDBsum6ckw
PubMed29551072
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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