Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T74977 | Target Info | |||
| Target Name | Dual specificity protein kinase TTK (MPS1) | ||||
| Synonyms | Tyrosine threonine kinase; Phosphotyrosine picked threonine-protein kinase; PYT; MPS1L1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | TTK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide | Ligand Info | |||
| Canonical SMILES | C1CC1NC(=O)C2=CC=C(C=C2)C3=CN=C4N3C=CN=C4NCC5=CC=CS5 | ||||
| InChI | 1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27) | ||||
| InChIKey | YUHKXKGPLTYXSO-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 57382314 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3WZK CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDG 685 TVNYMPPEAI695 KDMSISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
|||||
|
|
LYS529
3.837
ILE531
3.243
VAL539
3.895
GLN541
3.488
ALA551
3.467
LYS553
2.982
GLU571
3.407
LEU575
3.989
ILE586
4.183
MET600
4.062
MET602
3.588
|
|||||
| PDB ID: 6TNC X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 46 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPVG 685 VNYMPPEAIK696 DMSKISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
|||||
|
|
LYS529
3.800
ILE531
3.416
VAL539
4.036
GLN541
3.859
ALA551
3.663
LYS553
3.036
GLU571
3.334
LEU575
4.003
ILE586
4.023
MET600
3.897
MET602
3.386
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity. J Med Chem. 2015 Feb 26;58(4):1760-75. | ||||
| REF 2 | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J Med Chem. 2020 Aug 13;63(15):8025-8042. | ||||
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