4TPT

Crystal Structure of the Human LIMK2 Kinase Domain In Complex With a Non-ATP Competitive Inhibitor

Summary for 4TPT

DescriptorLIM domain kinase 2, N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide (3 entities in total)
Functional Keywordslimk2 kinase, dfg inhibitor, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Cellular locationIsoform LIMK2a: Cytoplasm. Isoform LIMK2b: Cytoplasm P53671
Total number of polymer chains2
Total molecular weight70043.89
Authors
Goodwin, N.C.,Cianchetta, G.,Hamman, B.L.,Burgoon, H.A.,Healy, J.,Mabon, S.,Strobel, E.D.,Wang, S.,Rawlins, D.B. (deposition date: 2014-06-09, release date: 2014-10-22, Last modification date: 2015-01-28)
Primary citation
Goodwin, N.C.,Cianchetta, G.,Burgoon, H.A.,Healy, J.,Mabon, R.,Strobel, E.D.,Allen, J.,Wang, S.,Hamman, B.D.,Rawlins, D.B.
Discovery of a Type III Inhibitor of LIM Kinase 2 That Binds in a DFG-Out Conformation.
Acs Med.Chem.Lett., 6:53-57, 2015
PubMed: 25589930 (PDB entries with the same primary citation)
DOI: 10.1021/ml500242y
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.6 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.27710.4%1.4%0.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload