3V8P

Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a new di-adenosine inhibitor formed in situ

Summary for 3V8P

• Entry DOI: 10.2210/pdb3v8p/pdb
• Related: 2I2C 3V7V 3V7W 3V7Y 3V80 3V8M 3V8N 3V8Q 3V8R
• Descriptor: Probable inorganic polyphosphate/ATP-NAD kinase 1, CITRIC ACID, 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide, ... (4 entities in total)
• Functional Keywords: ligand-screening by crystallography, two-domain kinase, inorganic polyphosphate/atp-nad kinase 1, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Listeria monocytogenes
• Total number of polymer chains: 1
• Total formula weight: 31947.90

Authors

Gelin, M.,Poncet-Montange, G.,Assairi, L.,Morellato, L.,Huteau, V.,Dugu, L.,Dussurget, O.,Pochet, S.,Labesse, G. (deposition date: 2011-12-23, release date: 2012-03-14, Last modification date: 2024-02-28)

• Primary citation: Gelin, M.,Poncet-Montange, G.,Assairi, L.,Morellato, L.,Huteau, V.,Dugue, L.,Dussurget, O.,Pochet, S.,Labesse, G.; Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.; Structure, 20:1107-1117, 2012; PubMed: 22608967; DOI: 10.1016/j.str.2012.03.024

Experimental method

X-RAY DIFFRACTION (2.2901 Å)