4CCB

Structure of the Human Anaplastic Lymphoma Kinase in Complex with 3-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)-5-(5-methyl-1H- pyrazol-4-yl)pyridin-2-amine

Summary for 4CCB

DescriptorALK TYROSINE KINASE RECEPTOR, 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine (3 entities in total)
Functional Keywordstransferase, receptor tyrosine kinase, anaplastic lymphoma kinase, inhibitor
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight37288.75
Authors
McTigue, M.,Deng, Y.,Liu, W.,Brooun, A.,Stewart, A. (deposition date: 2013-10-21, release date: 2014-01-29, Last modification date: 2019-05-08)
Primary citation
Huang, Q.,Johnson, T.W.,Bailey, S.,Brooun, A.,Bunker, K.D.,Burke, B.J.,Collins, M.R.,Cook, A.,Cui, J.J.,Dack, K.N.,Deal, J.G.,Deng, Y.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.,Hoffman, R.L.,Shen, H.,Johnson, P.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.,Li, Q.,Lingardo, L.,Liu, W.,West Lu, M.,Mctigue, M.A.,Palmer, C.L.,Richardson, P.F.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Tsaparikos, K.,Wang, H.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.
The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib.
J.Med.Chem., 57:1170-, 2014
PubMed: 24432909 (PDB entries with the same primary citation)
DOI: 10.1021/JM401805H
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.03 Å)
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers100 2.4% 6.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4ccb
no rotation
Molmil generated image of 4ccb
rotated about x axis by 90°
Molmil generated image of 4ccb
rotated about y axis by 90°