5IMX

Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine

Summary for 5IMX

DescriptorALK tyrosine kinase receptor, 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine (3 entities in total)
Functional Keywordskinase, inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationCell membrane ; Single-pass type I membrane protein  Q9UM73
Total number of polymer chains1
Total molecular weight37485.51
Authors
Wang, C.,Zhang, P.,Dong, J. (deposition date: 2016-03-07, release date: 2016-05-04)
Primary citation
Zhang, P.,Dong, J.,Zhong, B.,Zhang, D.,Yuan, H.,Jin, C.,Xu, X.,Li, H.,Zhou, Y.,Liang, Z.,Ji, M.,Xu, T.,Song, G.,Zhang, L.,Chen, G.,Meng, X.,Sun, D.,Shih, J.,Zhang, R.,Hou, G.,Wang, C.,Jin, Y.,Yang, Q.
Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.
Bioorg.Med.Chem.Lett., 26:1910-1918, 2016
PubMed: 26979157 (PDB entries with the same primary citation)
DOI: 10.1016/j.bmcl.2016.03.017
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.12 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.26272.7%7.6%7.1%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report