4TMR

Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .

Summary for 4TMR

• Entry DOI: 10.2210/pdb4tmr/pdb
• Related: 4O6Z 4OYT 4PFF 4PFN 4TN4
• Descriptor: Serine hydroxymethyltransferase, putative, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate, ... (5 entities in total)
• Functional Keywords: alpha and beta protein, transferase, methyltransferase activity, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Plasmodium vivax
• Total number of polymer chains: 3
• Total formula weight: 150115.57

Authors

Chitnumsub, P.,Jaruwat, A.,Leartsakulpanich, U.,Witschel, M.C. (deposition date: 2014-06-02, release date: 2015-03-25, Last modification date: 2023-09-27)

• Primary citation: Witschel, M.C.,Rottmann, M.,Schwab, A.,Leartsakulpanich, U.,Chitnumsub, P.,Seet, M.,Tonazzi, S.,Schwertz, G.,Stelzer, F.,Mietzner, T.,McNamara, C.,Thater, F.,Freymond, C.,Jaruwat, A.,Pinthong, C.,Riangrungroj, P.,Oufir, M.,Hamburger, M.,Maser, P.,Sanz-Alonso, L.M.,Charman, S.,Wittlin, S.,Yuthavong, Y.,Chaiyen, P.,Diederich, F.; Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.; J.Med.Chem., 58:3117-3130, 2015; PubMed: 25785478; DOI: 10.1021/jm501987h

Experimental method

X-RAY DIFFRACTION (2.7 Å)