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 | 9-Cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one | Ligand Info | |||
| Canonical SMILES | CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC | ||||
| InChI | 1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27) | ||||
| InChIKey | YUKWVHPTFRQHMF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 56973724 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5AP0 Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [1] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQVGVN 688 YMPPEAIKDM698 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQT |
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| PDB ID: 5AP3 Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNGWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANSQVGVN 688 YMPPEAIKDI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI741 SKLHAIIDPN 751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV791 QIQ |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res. 2015 Aug 15;75(16):3340-54. | ||||
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