6CKW

Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile

Summary for 6CKW

• Entry DOI: 10.2210/pdb6ckw/pdb
• Descriptor: Phosphopantetheine adenylyltransferase, (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, SULFATE ION, ... (6 entities in total)
• Functional Keywords: dephospho-coa pyrophosphorylase, pantetheine-phosphate adenylyltransferase, ppat caad, fbdd gram-negative antibacterial antibiotic, transferase transferase-antibiotic complex, transferase, transferase-antibiotic complex, transferase/antibiotic
• Biological source: Escherichia coli
• Cellular location: Cytoplasm : P0A6I6
• Total number of polymer chains: 2
• Total formula weight: 38472.94

Authors

Mamo, M.,Appleton, B.A. (deposition date: 2018-03-01, release date: 2018-04-04, Last modification date: 2024-03-13)

• Primary citation: Skepper, C.K.,Moreau, R.J.,Appleton, B.A.,Benton, B.M.,Drumm, J.E.,Feng, B.Y.,Geng, M.,Hu, C.,Li, C.,Lingel, A.,Lu, Y.,Mamo, M.,Mergo, W.,Mostafavi, M.,Rath, C.M.,Steffek, M.,Takeoka, K.T.,Uehara, K.,Wang, L.,Wei, J.R.,Xie, L.,Xu, W.,Zhang, Q.,de Vicente, J.; Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.; J. Med. Chem., 61:3325-3349, 2018; PubMed: 29551072; DOI: 10.1021/acs.jmedchem.7b01861

Experimental method

X-RAY DIFFRACTION (2.06 Å)