Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | L-serine-O-phosphate | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 | ||||
| InChIKey | BZQFBWGGLXLEPQ-REOHCLBHSA-N | ||||
| PubChem Compound ID | 68841 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5DMZ Structure of human Bub1 kinase domain phosphorylated at Ser969 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
NFIVGNPWDD
744 KLIFKLLSGL754 SKPVSSYPNT764 FEWQCKLPAI774 KPKTEFQLGS784 KLVYVHHLLG 794 EGAFAQVYEA804 TQQKFVLKVQ823 KPANPWEFYI833 GTQLMERLKP843 SMQHMFMKFY 853 SAHLFQNGSV863 LVGELYSYGT873 LLNAINLYKN883 TPEKVMPQGL893 VISFAMRMLY 903 MIEQVHDCEI913 IHGDIKPDNF923 ILGNGFLEQD933 DEDDLSAGLA943 LIDLGQSIDM 953 KLFPKGTIFT963 AKCETGFQCV974 EMLSNKPWNY984 QIDYFGVAAT994 VYCMLFGTYM 1004 KVKNEGGECK1014 PEGLFRRLPH1024 LDMWNEFFHV1034 MLNIPDCHHL1044 PSLDLLRQKL 1054 KKVFQQHYTN1064 KIRALRNRLI1074 VLLLECKRS
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| PDB ID: 6F7B Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| 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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| PDB ID: 4QPM Structure of Bub1 kinase domain | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Role of Intrinsic and Extrinsic Factors in the Regulation of the Mitotic Checkpoint Kinase Bub1. PLoS One. 2015 Dec 10;10(12):e0144673. | ||||
| REF 2 | 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 3 | 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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