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 | 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: 5AP1 Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VVKDVGVNYM690 PPEAIKDMSS700 KSKISPKSDV717 WSLGCILYYM727 TYGKTPFQQI 737 INQISKLHAI747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA 787 HPYVQIQT
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| PDB ID: 7CHN Crystal structure of TTK kinase domain in complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKIDPWERKS 626 YWKNMLEAVH636 TIHQHGIVHS646 DLKPANFLIV656 DGMLKLIDFG666 IANQMQPDVV 679 VGVNYMPPEA694 IKDMSKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQIQ 794 TL
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| PDB ID: 7CHT Crystal structure of TTK kinase domain in complex with compound 30 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VVNYMPPEAI695 KDMISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQ |
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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. | ||||
| REF 2 | X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor. J Med Chem. 2021 May 27;64(10):6985-6995. | ||||
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