7BHT

Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site

Summary for 7BHT

• Entry DOI: 10.2210/pdb7bht/pdb
• Descriptor: S-adenosylmethionine synthase isoform type-2, DIMETHYL SULFOXIDE, 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, ... (6 entities in total)
• Functional Keywords: allosteric inhibitor, fragment-based drug design, synthetic lethal therapy, oncology, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 44671.51

Authors

Schimpl, M.,De Fusco, C.,Borjesson, U.,Cheung, T.,Collie, I.,Evans, L.,Narasimhan, P.,Stubbs, C.,Vazquez-Chantada, M.,Wagner, D.J.,Grondine, M.,Tentarelli, S.,Underwood, E.,Argyrou, A.,Bagal, S.,Chiarparin, E.,Robb, G.,Scott, J.S. (deposition date: 2021-01-11, release date: 2021-04-21, Last modification date: 2024-05-01)

• Primary citation: De Fusco, C.,Schimpl, M.,Borjesson, U.,Cheung, T.,Collie, I.,Evans, L.,Narasimhan, P.,Stubbs, C.,Vazquez-Chantada, M.,Wagner, D.J.,Grondine, M.,Sanders, M.G.,Tentarelli, S.,Underwood, E.,Argyrou, A.,Smith, J.M.,Lynch, J.T.,Chiarparin, E.,Robb, G.,Bagal, S.K.,Scott, J.S.; Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.; J.Med.Chem., 64:6814-6826, 2021; PubMed: 33900758; DOI: 10.1021/acs.jmedchem.1c00067

Experimental method

X-RAY DIFFRACTION (1.052 Å)