2026-06-20_00000214|ligand|9RJ2

Bub1 kinase domain in complex with covalent inhibitor BM047; X-ray diffraction 2.30Å
Protein #1 364 residues (96% resolved)

GPGMSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGSKLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTAKCET(SEP)GFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPHLDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSRK

GPGMSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGSKLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTAKCETSGFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPHLDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSRK
Non polymer #2 A1JG6

InChI=1S/C24H20ClF2N5O3/c1-2-8-35-21-11-18-15(23(29-13-28-18)30-14-5-6-17(27)16(25)9-14)10-19(21)31-24(34)20-4-3-7-32(20)22(33)12-26/h1,5-6,9-11,13,20H,3-4,7-8,12H2,(H,31,34)(H,28,29,30)/t20-/m1/s1

C#CCOc1cc2c(cc1NC(=O)[C@H]3CCCN3C(=O)CF)c(ncn2)Nc4ccc(c(c4)Cl)F
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Reference