2026-04-04_00000002|ligand|10IA

Structure of CHK1 10-pt. mutant complex with macrocyclic LRRK2 inhibitor compound 12 ((10aS,13aS)-3-cyclopropyl-1-methyl-8-(trifluoromethyl)-3,4,10a,11,13a,14-hexahydro-10H,13H-9,5-(azeno)furo[3,4-k]pyrazolo[4,3-b][1,4,6,10]oxatriazacyclotridecine); X-ray diffraction 1.74Å
Protein #1 297 residues (88% resolved)

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH

MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGHHHHHHHH
Non polymer #2 A1C5H

InChI=1S/C17H19F3N6O2/c1-8-13-15(26(25-8)10-2-3-10)24-16-21-4-11(17(18,19)20)14(23-16)22-12-7-27-5-9(12)6-28-13/h4,9-10,12H,2-3,5-7H2,1H3,(H2,21,22,23,24)/t9-,12+/m0/s1

Cc1c2c(n(n1)C3CC3)Nc4ncc(c(n4)N[C@@H]5COC[C@H]5CO2)C(F)(F)F
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Reference