Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T20953 | Target Info | |||
| Target Name | BUB1 mitotic checkpoint serine/threonine kinase (BUB1) | ||||
| Synonyms | hBUB1; Mitotic checkpoint serine/threonine-protein kinase BUB1; BUB1L; BUB1A | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | BUB1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | PDB:6F7B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
APNFIVGNPW
742 DDKLIFKLLS752 GLSKPVSSYP762 NTFEWQCKLP772 AIKPKTEFQL782 GSKLVYVHHL 792 LGEGAFAQVY802 EATQKNKQKF818 VLKVQKPANP828 WEFYIGTQLM838 ERLKPSMQHM 848 FMKFYSAHLF858 QNGSVLVGEL868 YSYGTLLNAI878 NLYKNTPEKV888 MPQGLVISFA 898 MRMLYMIEQV908 HDCEIIHGDI918 KPDNFILGNG928 FLEQDDEDDL938 SAGLALIDLG 948 QSIDMKLFPK958 GTIFTAKCET968 GFQCVEMLSN979 KPWNYQIDYF989 GVAATVYCML 999 FGTYMKVKNE1009 ECKPEGLFRR1021 LPHLDMWNEF1031 FHVMLNIPDC1041 HHLPSLDLLR 1051 QKLKKVFQQH1061 YTNKIRALRN1071 RLIVLLLECK1081 RS
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Structure of Bub1 kinase domain | PDB:4QPM | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
PNPWDDKLIF
748 KLLSGLSKPV758 SSYPNTFEWQ768 CKLPAIKPKT778 EFQLGSKLVY788 VHHLLGEGAF 798 AQVYEATQKQ816 KFVLKVQKPA826 NPWEFYIGTQ836 LMERLKPSMQ846 HMFMKFYSAH 856 LFQNGSVLVG866 ELYSYGTLLN876 AINLYKNTPE886 KVMPQGLVIS896 FAMRMLYMIE 906 QVHDCEIIHG916 DIKPDNFILG926 NGFLESAGLA943 LIDLGQSIDM953 KLFPKGTIFT 963 AKCETGFQCV974 EMLSNKPWNY984 QIDYFGVAAT994 VYCMLFGTYM1004 KVKNEGGECK 1014 PEGLFRRLPH1024 LDMWNEFFHV1034 MLNIPDCHHL1044 PSLDLLRQKL1054 KKVFQQHYTN 1064 KIRALRNRLI1074 VLLLECKRS
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LEU793
2.425
GLY794
2.616
GLU795
3.000
GLY796
2.235
ALA797
2.685
PHE798
2.075
ALA799
2.057
GLN800
4.341
VAL801
2.532
VAL819
3.002
LYS821
1.861
GLU830
4.470
MET850
2.717
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: CID 118958833 | Ligand Info | |||||
| Structure Description | Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | PDB:6F7B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
APNFIVGNPW
742 DDKLIFKLLS752 GLSKPVSSYP762 NTFEWQCKLP772 AIKPKTEFQL782 GSKLVYVHHL 792 LGEGAFAQVY802 EATQKNKQKF818 VLKVQKPANP828 WEFYIGTQLM838 ERLKPSMQHM 848 FMKFYSAHLF858 QNGSVLVGEL868 YSYGTLLNAI878 NLYKNTPEKV888 MPQGLVISFA 898 MRMLYMIEQV908 HDCEIIHGDI918 KPDNFILGNG928 FLEQDDEDDL938 SAGLALIDLG 948 QSIDMKLFPK958 GTIFTAKCET968 GFQCVEMLSN979 KPWNYQIDYF989 GVAATVYCML 999 FGTYMKVKNE1009 ECKPEGLFRR1021 LPHLDMWNEF1031 FHVMLNIPDC1041 HHLPSLDLLR 1051 QKLKKVFQQH1061 YTNKIRALRN1071 RLIVLLLECK1081 RS
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CVQ or .CVQ2 or .CVQ3 or :3CVQ;style chemicals stick;color identity;select .A:793 or .A:794 or .A:801 or .A:819 or .A:820 or .A:821 or .A:830 or .A:831 or .A:834 or .A:837 or .A:838 or .A:849 or .A:850 or .A:851 or .A:852 or .A:864 or .A:865 or .A:866 or .A:867 or .A:868 or .A:869 or .A:872 or .A:873 or .A:921 or .A:922 or .A:924 or .A:944 or .A:945 or .A:946 or .A:947; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU793
4.026
GLY794
4.970
VAL801
3.785
VAL819
3.698
LEU820
4.613
LYS821
3.099
GLU830
3.171
PHE831
3.965
GLY834
3.509
LEU837
3.874
MET838
4.071
PHE849
3.578
MET850
2.545
LYS851
4.775
PHE852
3.096
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP Inhibitors In Vitro and In Vivo. Clin Cancer Res. 2019 Feb 15;25(4):1404-1414. | ||||
| REF 2 | Substrate-specific activation of the mitotic kinase Bub1 through intramolecular autophosphorylation and kinetochore targeting. Structure. 2014 Nov 4;22(11):1616-27. | ||||
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