5KU9

Crystal structure of MCL1 with compound 1

Summary for 5KU9

• Entry DOI: 10.2210/pdb5ku9/pdb
• Descriptor: Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, (3~{S})-3-azanyl-4-(4-bromophenyl)-~{N}-[(3~{S})-1-[2-[[(2~{R})-1-(3,4-dichlorophenyl)-4-(methylamino)-4-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-4,5-dihydro-3~{H}-1-benzazepin-3-yl]butanamide, ... (4 entities in total)
• Functional Keywords: inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: MUS MUSCULUS, HOMO SAPIENS (mouse, human)
• Total number of polymer chains: 2
• Total formula weight: 37913.13

Authors

Ferguson, A.D. (deposition date: 2016-07-13, release date: 2017-01-11, Last modification date: 2023-10-04)

• Primary citation: Johannes, J.W.,Bates, S.,Beigie, C.,Belmonte, M.A.,Breen, J.,Cao, S.,Centrella, P.A.,Clark, M.A.,Cuozzo, J.W.,Dumelin, C.E.,Ferguson, A.D.,Habeshian, S.,Hargreaves, D.,Joubran, C.,Kazmirski, S.,Keefe, A.D.,Lamb, M.L.,Lan, H.,Li, Y.,Ma, H.,Mlynarski, S.,Packer, M.J.,Rawlins, P.B.,Robbins, D.W.,Shen, H.,Sigel, E.A.,Soutter, H.H.,Su, N.,Troast, D.M.,Wang, H.,Wickson, K.F.,Wu, C.,Zhang, Y.,Zhao, Q.,Zheng, X.,Hird, A.W.; Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors.; ACS Med Chem Lett, 8:239-244, 2017; PubMed: 28197319; DOI: 10.1021/acsmedchemlett.6b00464

Experimental method

X-RAY DIFFRACTION (2.2 Å)