2024-03-02_00000249
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ligand
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8S3X
LIM Domain Kinase 2 (LIMK2) bound to compound 52;
X-ray diffraction 2.59Å
Protein #1
305 residues (90% resolved)
Raw Sequence ...
SMDLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKVMRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKVRFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVEERKRAPMEKATTKKRTLRKNDRKKRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPRTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFEALSLYLGELGIPLPAELEELDHTVSMQYGL
Canonical Sequence ...
SMDLIHGEVLGKGFFGQAIKVTHKATGKVMVMKELIRCDEETQKTFLTEVKVMRSLDHPNVLKFIGVLYKDKKLNLLTEYIEGGTLKDFLRSMDPFPWQQKVRFAKGIASGMAYLHSMCIIHRDLNSHNCLIKLDKTVVVADFGLSRLIVEERKRAPMEKATTKKRTLRKNDRKKRYTVVGNPYWMAPEMLNGKSYDETVDIFSFGIVLCEIIGQVYADPDCLPRTLDFGLNVKLFWEKFVPTDCPPAFFPLAAICCRLEPESRPAFSKLEDSFEALSLYLGELGIPLPAELEELDHTVSMQYGL
Non polymer #2
A1H41
InChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)
InChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31)
SMILES: COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6
COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
100%