2025-02-22_00000236|ligand|8S6I

Crystal structure of the human CDKL2 kinase domain with Compound 9; X-ray diffraction 1.72Å
Protein #1 331 residues (91% resolved)

MGHHHHHHSSGVDLGTENLYFQSMEKYENLGLVGEGSYGMVMKCRNKDTGRIVAIKKFLESDDDKMVKKIAMREIKLLKQLRHENLVNLLEVCKKKKRWYLVFEFVDHTILDDLELFPNGLDYQVVQKYLFQIINGIGFCHSHNIIHRDIKPENILVSQSGVVKLCDFGFARTLAAPGEVYDDEVATRWYRAPELLVGDVKYGKAVDVWAIGCLVTEMFMGEPLFPGDSDIDQLYHIMMCLGNLIPRHQELFNKNPVFAGVRLPEIKEREPLERRYPKLSEVVIDLAKKCLHIDPDKRPFCAELLHHDFFQMDGFAERFSQELQLKVQKDA

MGHHHHHHSSGVDLGTENLYFQSMEKYENLGLVGEGSYGMVMKCRNKDTGRIVAIKKFLESDDDKMVKKIAMREIKLLKQLRHENLVNLLEVCKKKKRWYLVFEFVDHTILDDLELFPNGLDYQVVQKYLFQIINGIGFCHSHNIIHRDIKPENILVSQSGVVKLCDFGFARTLAAPGEVYDDEVATRWYRAPELLVGDVKYGKAVDVWAIGCLVTEMFMGEPLFPGDSDIDQLYHIMMCLGNLIPRHQELFNKNPVFAGVRLPEIKEREPLERRYPKLSEVVIDLAKKCLHIDPDKRPFCAELLHHDFFQMDGFAERFSQELQLKVQKDA
Non polymer #2 A1H5G

InChI=1S/C22H26N4O3S/c1-14(2)13-30(28,29)23-12-15-4-3-5-17(10-15)18-8-9-19-20(11-18)25-26-21(19)24-22(27)16-6-7-16/h3-5,8-11,14,16,23H,6-7,12-13H2,1-2H3,(H2,24,25,26,27)

CC(C)CS(=O)(=O)NCc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Non polymer #3 CL

InChI=1S/ClH/h1H/p-1

[Cl-]
Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
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Reference