Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
TTK_HUMAN
Ligand General Information  Top
Ligand Name Isopropyl 6-((4-(1,2-Dimethyl-1h-Imidazol-5-Yl)phenyl)amino)-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate Ligand Info
Canonical SMILES CC1=NC=C(N1C)C2=CC=C(C=C2)NC3=NC=C4C=C(N(C4=C3)C(=O)OC(C)C)C5=CN(N=C5)C
InChI 1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30)
InChIKey QKSPDHVBPRPUFS-UHFFFAOYSA-N
PubChem Compound ID 66546159
Drug Binding Sites of Target  Top
PDB ID: 5AP6      Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
QSMSVKGRIY
525
SILKQIGSGG
535
SSKVFQVLNE
545
KKQIYAIKYV
555
NLEEADNQTL
565

DSYRNEIAYL
575
NKLQQHSDKI
585
IRLYDYEITD
595
QYIYMVMEWG
605
NIDLNSWLKK
615

KKSIDPWERK
625
SYWKNMLEAV
635
HTIHQHGIVH
645
SDLKPANFLI
655
VDGMLKLIDF
665

GIANQMQPDD
681
SQVGTVNYMP
691
PEAIKDMKIS
712
PKSDVWSLGC
722
ILYYMTYGKT
732

PFQQIINQIS
742
KLHAIIDPNH
752
EIEFPDIPEK
762
DLQDVLKCCL
772
KRDPKQRISI
782

PELLAHPYVQ
792
IQ
Residue
Distance (Å)
ILE531
3.645
GLY532
3.741
VAL539
3.840
ALA551
3.243
LYS553
3.174
GLU571
3.920
LEU575
4.009
ILE586
3.389
MET600
4.392
MET602
3.422
GLU603
3.304
TRP604
3.886
Residue
Distance (Å)
GLY605
2.769
ASN606
3.457
ILE607
3.272
ASP608
3.531
SER611
3.462
ALA651
4.896
LEU654
3.476
ILE663
3.009
MET671
3.557
GLN672
4.243
PRO673
2.868
PDB ID: 5AP2      Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Method X-ray diffraction Resolution 2.80 Å Mutation No [1]
PDB Sequence
QSMSVKGRIY
525
SILKQIGSGG
535
SSKVFQVLNE
545
KKQIYAIKYV
555
NLEEADNQTL
565

DSYRNEIAYL
575
NKLQQHSDKI
585
IRLYDYEITD
595
QYIYMVMECG
605
NIDLNSWLKK
615

KKSIDPWERK
625
SYWKNMLEAV
635
HTIHQHGIVH
645
SDLKPANFLI
655
VDGMLKLIDF
665

GIANQMQPDG
685
TVNYMPPEAI
695
KDMSPKSDVW
718
SLGCILYYMT
728
YGKTPFQQII
738

NQISKLHAII
748
DPNHEIEFPD
758
IPEKDLQDVL
768
KCCLKRDPKQ
778
RISIPELLAH
788

PYVQIQ
Residue
Distance (Å)
ILE531
3.363
GLY532
3.990
VAL539
4.103
ALA551
3.381
LYS553
3.129
GLU571
3.706
LEU575
4.104
ILE586
3.332
MET602
3.448
GLU603
3.021
CYS604
3.479
Residue
Distance (Å)
GLY605
2.827
ASN606
3.249
ILE607
3.667
ASP608
3.697
SER611
3.634
LEU654
3.452
ILE663
3.083
ASP664
4.283
MET671
4.571
GLN672
4.835
PRO673
3.207
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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