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 N-(2,6-diethylphenyl)-4,5-dihydro-8-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide Ligand Info
Canonical SMILES CCC1=C(C(=CC=C1)CC)NC(=O)C2=NN(C3=C2CCC4=CN=C(N=C43)NC5=C(C=C(C=C5)N6CCN(CC6)C)OC)C
InChI 1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)
InChIKey DHKBTAOKHPQHKT-UHFFFAOYSA-N
PubChem Compound ID 44537856
Drug Binding Sites of Target  Top
PDB ID: 5MRB      Crystal structure of human Mps1 (TTK) in complex with Cpd-5
Method X-ray diffraction Resolution 2.20 Å Mutation Yes [1]
PDB Sequence
YFQSMSVKGR
523
IYSILKQIGS
533
GGSSKVFQVL
543
NEKKQIYAIK
553
YVNLEEADNQ
563

TLDSYRNEIA
573
YLNKLQQHSD
583
KIIRLYDYEI
593
TDQYIYMVME
603
YGNIDLNSWL
613

KKKKSIDPWE
623
RKSYWKNMLE
633
AVHTIHQHGI
643
VHSDLKPANF
653
LIVDGMLKLI
663

DFGIANQMQP
673
DTTSQVGTVN
688
YMPPEAIKDI
711
SPKSDVWSLG
721
CILYYMTYGK
731

TPFQQIINQI
741
SKLHAIIDPN
751
HEIEFPDIPE
761
KDLQDVLKCC
771
LKRDPKQRIS
781

IPELLAHPYV
791
QIQT
Residue
Distance (Å)
LYS529
4.392
ILE531
3.524
GLY532
4.522
SER533
3.417
GLY534
3.444
SER537
3.513
VAL539
3.764
GLN541
4.120
ALA551
3.352
LYS553
2.674
ILE586
3.786
MET602
4.271
GLU603
3.336
Residue
Distance (Å)
TYR604
3.119
GLY605
2.936
ASN606
3.694
ILE607
3.781
ASP608
3.491
SER611
3.232
ALA651
3.449
ASN652
3.921
LEU654
3.345
ILE663
3.416
ASP664
4.127
GLN670
3.573
PDB ID: 5O91      Crystal structure of human Mps1 (TTK) C604W mutant in complex with Cpd-5
Method X-ray diffraction Resolution 3.20 Å Mutation Yes [1]
PDB Sequence
YFQSMSVKGR
523
IYSILKQIGS
533
GGSSKVFQVL
543
NEKKQIYAIK
553
YVNLEEADNQ
563

TLDSYRNEIA
573
YLNKLQQHSD
583
KIIRLYDYEI
593
TDQYIYMVME
603
WGNIDLNSWL
613

KKKKSIDPWE
623
RKSYWKNMLE
633
AVHTIHQHGI
643
VHSDLKPANF
653
LIVDGMLKLI
663

DFGIANQMQP
673
DTTQVGTVNY
689
MPPEAIKDSK
710
ISPKSDVWSL
720
GCILYYMTYG
730

KTPFQQIINQ
740
ISKLHAIIDP
750
NHEIEFPDIP
760
EKDLQDVLKC
770
CLKRDPKQRI
780

SIPELLAHPY
790
VQIQTH
Residue
Distance (Å)
LYS529
4.024
ILE531
3.313
GLY532
4.712
SER533
3.567
GLY534
3.682
SER537
3.197
VAL539
3.740
GLN541
3.901
ALA551
3.633
LYS553
2.823
ILE586
3.457
MET602
3.388
GLU603
3.353
Residue
Distance (Å)
TRP604
3.426
GLY605
2.725
ASN606
3.741
ILE607
3.802
ASP608
3.621
SER611
2.975
ALA651
4.024
ASN652
4.268
LEU654
3.466
ILE663
3.299
ASP664
3.831
GLN670
3.928
References  Top
REF 1 Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures. J Biol Chem. 2017 Sep 1;292(35):14496-14504.

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