2026-04-04_00000000|ligand|10HY

Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 1 ((11R)-8-chloro-3,11-dimethyl-2-(oxan-4-yl)-2,4,10,11,12,13-hexahydro-9,5-(azeno)pyrazolo[3,4-b][1,4,6,10]oxatriazacyclotridecine); X-ray diffraction 2.03Å
Protein #1 297 residues (88% resolved)

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH
Non polymer #2 A1C5F

InChI=1S/C17H23ClN6O2/c1-10-3-8-26-16-14(21-17-19-9-13(18)15(20-10)22-17)11(2)24(23-16)12-4-6-25-7-5-12/h9-10,12H,3-8H2,1-2H3,(H2,19,20,21,22)/t10-/m1/s1

Cc1c2c(nn1C3CCOCC3)OCC[C@H](Nc4c(cnc(n4)N2)Cl)C
Download coordinates
Reference