6F7B: Human Bub1 kinase domain

Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032. Determined by X-ray diffraction at 2.0 Å resolution. Released 19 Dec 2018.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 3,055
Mol. weight: 42.04 kDa
Ligands: CVQ, MG
Released: 19 Dec 2018

Explore 6F7B in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6F7B contains 20 α-helices and 17 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 20 helices, 17 β-strands

Element	Residues	Length	Sheet
β-strand	736-738	3	1
α-helix	744-752	9
α-helix	758-760	3
β-strand	764-766	3	2
α-helix	770-773	4
β-strand	779-782	4	2
β-strand	785-796	12	2
β-strand	799-805	7	2
α-helix	814-816	3
β-strand	817-823	7	2
α-helix	828-840	13
α-helix	843-848	6
β-strand	852-857	6	2
β-strand	862-866	5	2
β-strand	873	1	3
α-helix	874-881	8
α-helix	891-910	20
β-strand	913-914	2	4
α-helix	920-922	3
β-strand	923-925	3	3
α-helix	927-931	5
α-helix	939	1
β-strand	942-944	3	3
β-strand	951-952	2	4
α-helix	953-955	3
β-strand	960-962	3	1
α-helix	964-966	3
α-helix	970-973	4
α-helix	974-977	4
β-strand	982	1	1
α-helix	985-1000	16
β-strand	1006-1008	3	5
β-strand	1013-1015	3	5
α-helix	1025-1036	12
α-helix	1044-1046	3
α-helix	1047-1061	15
α-helix	1066-1081	16

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mitotic checkpoint serine/threonine-protein kinase BUB1	A	protein	361	Homo sapiens	O43683 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6F7B_1 Mitotic checkpoint serine/threonine-protein kinase BUB1 (chains A)
GSSLGTVDAPNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQLGS
KLVYVHHLLGEGAFAQVYEATQGDLNDAKNKQKFVLKVQKPANPWEFYIGTQLMERLKPS
MQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKVMPQGLVISFAMRMLYM
IEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDLSAGLALIDLGQSIDMKLFPKGTIFTA
KCETSGFQCVEMLSNKPWNYQIDYFGVAATVYCMLFGTYMKVKNEGGECKPEGLFRRLPH
LDMWNEFFHVMLNIPDCHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRSR
K

Ligands and cofactors

ID	Name	Formula	Copies
CVQ	2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidi…	C27 H24 F2 N6 O4	1
MG	Magnesium ion	Mg	1

Primary citation

Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo. Siemeister, G., Mengel, A., Fernandez-Montalvan, A.E. et al. Clin Cancer Res (2019) 25:1404-1414. DOI 10.1158/1078-0432.CCR-18-0628 · PubMed

Other PDB entries of the same protein (UniProt O43683 (AlphaFold model), which also has an AlphaFold model), best resolution first:

7B1F 1.75 Å, Orthorhombic P212121 Structure of Human Mad1 C-terminal Domain in Complex with…
9RJ4 1.85 Å, Bub1 kinase domain in complex with inhibitor LEI221
4QPM 2.2 Å, Structure of Bub1 kinase domain
9RJ2 2.3 Å, Bub1 kinase domain in complex with covalent inhibitor BM047
4R8Q 2.31 Å, Structure and substrate recruitment of the human spindle checkpoint kinase bub1
5DMZ 2.4 Å, Structure of human Bub1 kinase domain phosphorylated at Ser969
7B1H 2.4 Å, Monoclinic P21 Structure of Human Mad1 C-terminal Domain in Complex with Phosphorylated…
4A1G 2.6 Å, The crystal structure of the human Bub1 TPR domain in complex with the KI motif of Knl1
7B1J 2.9 Å, Orthorhombic P21212 Structure of Human Mad1 C-terminal Domain in Complex with…
2LAH Solution NMR Structure of Mitotic checkpoint serine/threonine-protein kinase BUB1…

Browse structure collections

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