5MW4

Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]

Summary for 5MW4

• Entry DOI: 10.2210/pdb5mw4/pdb
• Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, SULFATE ION, ... (4 entities in total)
• Functional Keywords: inhibitor, complex, methyltransferase, transferase
• Biological source: Homo sapiens (Human)
• Cellular location: Nucleus : Q8TEK3
• Total number of polymer chains: 2
• Total formula weight: 78589.85

Authors

Be, C.,Koch, E.,Gaul, C.,Stauffer, F.,Moebitz, H.,Scheufler, C. (deposition date: 2017-01-18, release date: 2017-03-22, Last modification date: 2024-01-17)

• Primary citation: Mobitz, H.,Machauer, R.,Holzer, P.,Vaupel, A.,Stauffer, F.,Ragot, C.,Caravatti, G.,Scheufler, C.,Fernandez, C.,Hommel, U.,Tiedt, R.,Beyer, K.S.,Chen, C.,Zhu, H.,Gaul, C.; Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.; ACS Med Chem Lett, 8:338-343, 2017; PubMed: 28337327; DOI: 10.1021/acsmedchemlett.6b00519

Experimental method

X-RAY DIFFRACTION (2.19 Å)