4CLI

Structure of the Human Anaplastic Lymphoma Kinase in Complex with PF- 06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16, 17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile).

Summary for 4CLI

Related4CLJ 4CMO 4CMT 4CMU
DescriptorALK TYROSINE KINASE RECEPTOR, (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile (3 entities in total)
Functional Keywordstransferase, inhibitor
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight37315.77
Authors
McTigue, M.A.,Deng, Y.L.,Liu, W.,Brooun, A.,Stewart, A.E. (deposition date: 2014-01-14, release date: 2014-05-28, Last modification date: 2019-05-08)
Primary citation
Johnson, T.W.,Richardson, P.F.,Bailey, S.,Brooun, A.,Burke, B.J.,Collins, M.R.,Cui, J.J.,Deal, J.G.,Deng, Y.L.,Dinh, D.M.,Engstrom, L.D.,He, M.,Hoffman, J.E.,Hoffman, R.L.,Huang, Q.,Kath, J.,Kania, R.S.,Lam, H.,Lam, J.L.,Le, P.T.,Lingardo, L.,Liu, W.,Mctigue, M.A.,Palmer, C.L.,Sach, N.W.,Smeal, T.,Smith, G.L.,Stewart, A.E.,Timofeevski, S.L.,Zhu, H.,Zhu, J.,Zou, H.Y.,Edwards, M.P.
Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57:4720-, 2014
PubMed: 24819116 (PDB entries with the same primary citation)
DOI: 10.1021/JM500261Q
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.05 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.24812 1.0% 3.1% 4.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution