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 | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4R8Q Structure and substrate recruitment of the human spindle checkpoint kinase bub1 | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [1] |
| PDB Sequence |
FIVGNPWDDK
745 LIFKLLSGLS755 KPVSSYPNTF765 EWQCKLPAIK775 PKTEFQLGSK785 LVYVHHLLGE 795 GAFAQVYEAT805 QQKFVLKVQK824 PANPWEFYIG834 TQLMERLKPS844 MQHMFMKFYS 854 AHLFQNGSVL864 VGELYSYGTL874 LNAINLYKNT884 PEKVMPQGLV894 ISFAMRMLYM 904 IEQVHDCEII914 HGDIKPDNFI924 LGNGFLESAG941 LALIDLGQSI951 DMKLFPKGTI 961 FTAKCETSGF971 QCVEMLSNKP981 WNYQIDYFGV991 AATVYCMLFG1001 TYMKVKNEGG 1011 ECKPEGLFRR1021 LPHLDMWNEF1031 FHVMLNIPDC1041 HHLPSLDLLR1051 QKLKKVFQQH 1061 YTNKIRALRN1071 RLIVLLLECK1081 RS
|
|||||
|
|
LEU793
2.458
GLY794
2.532
GLU795
2.766
GLY796
2.203
ALA797
2.658
PHE798
1.998
ALA799
2.278
GLN800
4.192
VAL801
2.625
VAL819
2.872
LYS821
1.816
GLU830
4.511
MET850
2.747
|
|||||
| PDB ID: 5DMZ Structure of human Bub1 kinase domain phosphorylated at Ser969 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| 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
|
|||||
|
|
LEU793
2.261
GLY794
2.405
GLU795
2.647
GLY796
2.477
ALA797
3.532
PHE798
2.237
ALA799
2.017
VAL801
2.361
VAL819
2.963
LYS821
1.864
GLU830
4.774
MET850
2.654
|
|||||
| 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
|
|||||
|
|
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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure and substrate recruitment of the human spindle checkpoint kinase Bub1. Mol Cell. 2008 Nov 7;32(3):394-405. | ||||
| REF 2 | Role of Intrinsic and Extrinsic Factors in the Regulation of the Mitotic Checkpoint Kinase Bub1. PLoS One. 2015 Dec 10;10(12):e0144673. | ||||
| 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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