2026-06-20_00000215|ligand|9RJ4

Bub1 kinase domain in complex with inhibitor LEI221; X-ray diffraction 1.85Å
Protein #1 364 residues (92% resolved)

GPGMSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGSKLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTAKCET(SEP)GFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPHLDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSRK

GPGMSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGSKLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTAKCETSGFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPHLDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSRK
Non polymer #2 A1JG7

InChI=1S/C22H19ClF2N6O3/c1-3-34-14-5-17(24)16(18(25)6-14)11-31-10-12(23)4-15(22(31)32)20-26-9-19(33-2)21(30-20)29-13-7-27-28-8-13/h4-10H,3,11H2,1-2H3,(H,27,28)(H,26,29,30)

CCOc1cc(c(c(c1)F)CN2C=C(C=C(C2=O)c3ncc(c(n3)Nc4c[nH]nc4)OC)Cl)F
Non polymer #3 CA

InChI=1S/Ca/q+2

[Ca+2]
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Reference