Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human Mps1 catalytic domain in complex with ATP | PDB:3HMN | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMVGTV 687 NYMPPEAIKD697 MISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQIQ |
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| Ligand Name: BAY1161909 | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with BAY 1161909 | PDB:5N9S | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDS 682 QVGVNYMPPE693 AIKDKISPKS715 DVWSLGCILY725 YMTYGKTPFQ735 QIINQISKLH 745 AIIDPNHEIE755 FPDIPEKDLQ765 DVLKCCLKRD775 PKQRISIPEL785 LAHPYVQIQ |
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LYS529
4.067
ILE531
3.673
VAL539
4.194
GLN541
3.490
ALA551
3.501
LYS553
3.088
VAL555
3.818
TYR568
3.404
GLU571
3.624
ILE572
3.761
ILE586
4.107
ILE598
3.600
MET600
3.031
MET602
3.124
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BOS172722 | Ligand Info | |||||
| Structure Description | Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722. | PDB:6H3K | ||||
| Method | X-ray diffraction | Resolution | 2.48 Å | Mutation | No | [3] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPTV 687 NYMPPEAIKD697 MSKISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FMW or .FMW2 or .FMW3 or :3FMW;style chemicals stick;color identity;select .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE531
3.774
VAL539
3.889
GLN541
3.401
ALA551
3.675
LYS553
4.612
ILE586
3.681
MET602
3.861
GLU603
3.532
CYS604
3.751
GLY605
2.965
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| Ligand Name: 2,6-Dihydroanthra/1,9-Cd/Pyrazol-6-One | Ligand Info | |||||
| Structure Description | Crystal structure of human Mps1 catalytic domain T686A mutant in complex with SP600125 inhibitor | PDB:2ZMD | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | Yes | [4] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMDSQV 684 GAVNYMPPEA694 IKDMISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .537 or .5372 or .5373 or :3537;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Staurosporine | Ligand Info | |||||
| Structure Description | Crystal structure of human Mps1 catalytic domain in complex with the inhibitor staurosporine | PDB:3HMO | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
ANECISVKGR
523 IYSILKQIGS533 GGSSKVFQVL543 NEKKQIYAIK553 YVNLEEADNQ563 TLDSYRNEIA 573 YLNKLQQHSD583 KIIRLYDYEI593 TDQYIYMVME603 CGNIDLNSWL613 KKKKSIDPWE 623 RKSYWKNMLE633 AVHTIHQHGI643 VHSDLKPANF653 LIVDGMLKLI663 DFGIANQMVG 685 TVNYMPPEAI695 KDMISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .STU or .STU2 or .STU3 or :3STU;style chemicals stick;color identity;select .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:651 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP1 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:678 or .A:679; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NMS-P715 | Ligand Info | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP7 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [5] |
| PDB Sequence |
GTENLYFQSM
518 SVKGRIYSIL528 KQIGSGGSSK538 VFQVLNEKKQ548 IYAIKYVNLE558 EADNQTLDSY 568 RNEIAYLNKL578 QQHSDKIIRL588 YDYEITDQYI598 YMVMEWGNID608 LNSWLKKKKS 618 IDPWERKSYW628 KNMLEAVHTI638 HQHGIVHSDL648 KPANFLIVDG658 MLKLIDFGIA 668 NQMQPVGTVN688 YMPPEAIKDI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI 741 SKLHAIIDPN751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV 791 QIQ
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SVE or .SVE2 or .SVE3 or :3SVE;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:534 or .A:537 or .A:538 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:615 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
3.902
ILE531
3.182
GLY532
4.538
SER533
4.381
GLY534
4.061
SER537
3.508
LYS538
4.448
VAL539
3.515
GLN541
2.855
ALA551
3.385
LYS553
2.761
ILE586
3.540
MET602
3.351
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Reversine | Ligand Info | |||||
| Structure Description | Crystal structure of human Mps1 (TTK) in complex with Reversine | PDB:5LJJ | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEY604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 TDSQVGTVNY689 MPPEAIKDMI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI 741 SKLHAIIDPN751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV 791 QIQT
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AD5 or .AD52 or .AD53 or :3AD5;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:615 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
4.941
ILE531
3.331
GLY532
4.248
VAL539
3.565
ALA551
3.330
ILE586
4.350
MET602
3.693
GLU603
2.923
TYR604
3.574
GLY605
2.888
ASN606
3.099
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| Ligand Name: CQ7 | Ligand Info | |||||
| Structure Description | TTK in Complex with Inhibitor | PDB:6B4W | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [7] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VGTVNYMPPE693 AIKDMKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQI |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CQ7 or .CQ72 or .CQ73 or :3CQ7;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:664 or .A:665 or .A:671 or .A:672 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
3.997
ILE531
3.399
GLY532
4.015
VAL539
3.981
GLN541
3.556
ALA551
3.220
LYS553
3.206
LEU575
4.351
ILE586
4.070
MET600
4.231
MET602
3.440
GLU603
2.693
CYS604
3.877
GLY605
3.055
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| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain with an inhibitor: 401348 | PDB:4JS8 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [8] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VGVNYMPPEA694 IKDMSKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQI |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:529 or .A:530 or .A:610 or .A:673 or .A:674 or .A:684 or .A:685 or .A:687 or .A:688 or .A:689 or .A:732; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of human Mps1 catalytic domain in complex with a quinazolin ligand Compound 4 | PDB:3HMP | ||||
| 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 GIANQMSQVG 685 TVNYMPPEAI695 KDMKISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CX4 or .CX42 or .CX43 or :3CX4;style chemicals stick;color identity;select .A:529 or .A:531 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-Cyclopropyl-4-{8-[(Thiophen-2-Ylmethyl)amino]imidazo[1,2-A]pyrazin-3-Yl}benzamide | Ligand Info | |||||
| Structure Description | 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 | PDB:3WZK | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| 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 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O23 or .O232 or .O233 or :3O23;style chemicals stick;color identity;select .A:529 or .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663 or .A:664 or .A:665 or .A:671; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-[5-Ethoxy-6-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Indazol-3-Yl]-2-Methylbenzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | PDB:3W1F | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [10] |
| 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 AHPYVQIQT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1O5 or .1O52 or .1O53 or :31O5;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
2.920
ILE531
3.135
GLY532
4.298
VAL539
3.795
GLN541
2.925
ILE549
4.716
ALA551
3.232
LYS553
3.132
GLU571
3.703
LEU575
3.860
ILE586
4.281
MET600
4.821
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| Ligand Name: 4-{6-(Cyclohexylamino)-8-[(Tetrahydro-2h-Pyran-4-Ylmethyl)amino]imidazo[1,2-B]pyridazin-3-Yl}-N-Cyclopropylbenzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | PDB:3WZJ | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [9] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDG 685 TVNYMPPEAI695 KDMISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O43 or .O432 or .O433 or :3O43;style chemicals stick;color identity;select .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:651 or .A:654 or .A:663 or .A:664 or .A:665 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE531
3.385
GLY532
3.905
SER533
4.901
VAL539
3.820
GLN541
2.950
ALA551
3.561
LYS553
2.913
GLU571
3.086
LEU575
3.746
ILE586
3.975
MET600
3.426
MET602
3.053
GLU603
3.472
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| Ligand Name: (2e)-3-[4-({4-Amino-5-Cyano-6-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Ylamino]pyridin-2-Yl}amino)-2-(Cyanomethoxy)phenyl]-N-(2-Methoxyethyl)prop-2-Enamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide | PDB:3WYY | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [11] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPGT 686 VNYMPPEAIK696 DMSISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O17 or .O172 or .O173 or :3O17;style chemicals stick;color identity;select .A:529 or .A:530 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.779
GLN530
4.572
ILE531
3.304
GLY532
3.907
VAL539
3.811
GLN541
3.199
ALA551
3.538
LYS553
4.045
ILE586
4.325
MET602
3.392
GLU603
2.792
|
|||||
| Ligand Name: 4-[(4-Amino-5-Cyano-6-Ethoxypyridin-2-Yl)amino]benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide | PDB:3VQU | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [12] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEADNQTLD566 SYRNEIAYLN 576 KLQQHSDKII586 RLYDYEITDQ596 YIYMVMECGN606 IDLNSWLKKK616 KSIDPWERKS 626 YWKNMLEAVH636 TIHQHGIVHS646 DLKPANFLIV656 DGMLKLIDFG666 IANQMQPDGT 686 VNYMPPEAIK696 DMSISPKSDV717 WSLGCILYYM727 TYGKTPFQQI737 INQISKLHAI 747 IDPNHEIEFP757 DIPEKDLQDV767 LKCCLKRDPK777 QRISIPELLA787 HPYVQIQT |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O22 or .O222 or .O223 or :3O22;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2,6-diethylphenyl)-2-[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | PDB:7LQD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [13] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 TTSVKDSQVG685 TVNYMPPEAI695 KDMKISPKSD716 VWSLGCILYY726 MTYGKTPFQQ 736 IINQISKLHA746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL 786 AHPYVQIQT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YB4 or .YB42 or .YB43 or :3YB4;style chemicals stick;color identity;select .A:531 or .A:532 or .A:533 or .A:534 or .A:537 or .A:538 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:554 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:671; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.366
GLY532
4.409
SER533
4.032
GLY534
3.722
SER537
3.569
LYS538
3.941
VAL539
3.579
GLN541
2.902
ILE549
3.748
ALA551
3.356
LYS553
2.791
TYR554
4.752
ILE586
3.608
MET602
3.955
|
|||||
| Ligand Name: Triethylene glycol monomethyl ether | Ligand Info | |||||
| Structure Description | Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor | PDB:7LQD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [13] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 TTSVKDSQVG685 TVNYMPPEAI695 KDMKISPKSD716 VWSLGCILYY726 MTYGKTPFQQ 736 IINQISKLHA746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL 786 AHPYVQIQT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TOE or .TOE2 or .TOE3 or :3TOE;style chemicals stick;color identity;select .A:533 or .A:534 or .A:645 or .A:647 or .A:649 or .A:652 or .A:664 or .A:666 or .A:668 or .A:669; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2,4-Dimethoxyphenyl)-5-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-amine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EI6 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [14] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDK 680 DSQVGTVNYM690 PPEAIKDMSK710 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ 740 ISKLHAIIDP750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY 790 VQIQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OQ or .5OQ2 or .5OQ3 or :35OQ;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.130
ILE531
3.525
GLY532
4.268
VAL539
3.860
GLN541
3.589
ALA551
3.456
ILE586
3.597
MET602
3.716
GLU603
3.473
CYS604
3.734
GLY605
2.860
|
|||||
| Ligand Name: 6-{[3-(Cyanomethoxy)-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl]amino}-2-(Cyclohexylamino)pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP1 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [5] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O38 or .O382 or .O383 or :3O38;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.507
GLY532
4.112
VAL539
3.741
GLN541
2.893
ALA551
3.507
LYS553
3.894
ILE586
3.711
MET602
3.659
GLU603
3.737
CYS604
2.742
GLY605
3.649
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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 | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMEWG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDD 681 SQVGTVNYMP691 PEAIKDMKIS712 PKSDVWSLGC722 ILYYMTYGKT732 PFQQIINQIS 742 KLHAIIDPNH752 EIEFPDIPEK762 DLQDVLKCCL772 KRDPKQRISI782 PELLAHPYVQ 792 IQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PWU or .PWU2 or .PWU3 or :3PWU;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: TC-Mps1-12 | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with TC-Mps1-12 | PDB:5N93 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDV 684 GVNYMPPEAI695 KDMSKISPKS715 DVWSLGCILY725 YMTYGKTPFQ735 QIINQISKLH 745 AIIDPNHEIE755 FPDIPEKDLQ765 DVLKCCLKRD775 PKQRISIPEL785 LAHPYVQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QE or .8QE2 or .8QE3 or :38QE;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.540
ILE531
3.294
GLY532
3.856
VAL539
3.908
GLN541
4.448
ALA551
3.590
LYS553
4.282
ILE586
3.987
MET602
3.140
GLU603
3.077
CYS604
2.693
|
|||||
| 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 | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP0 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [5] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AU5 or .AU52 or .AU53 or :3AU5;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EI8 | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [14] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDV 684 GTVNYMPPEA694 IKDMSKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQIQ 794 T
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5OE or .5OE2 or .5OE3 or :35OE;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EHO | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [15] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDV 684 GTVNYMPPEA694 IKDMISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5O1 or .5O12 or .5O13 or :35O1;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:670 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.786
ILE531
3.514
GLY532
4.156
VAL539
3.769
GLN541
4.060
ALA551
3.321
ILE586
3.484
MET602
3.510
GLU603
3.321
CYS604
3.538
GLY605
2.902
|
|||||
| 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 | |||||
| Structure Description | Crystal structure of human Mps1 (TTK) in complex with Cpd-5 | PDB:5MRB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [16] |
| PDB Sequence |
YFQSMSVKGR
523 IYSILKQIGS533 GGSSKVFQVL543 NEKKQIYAIK553 YVNLEEADNQ563 TLDSYRNEIA 573 YLNKLQQHSD583 KIIRLYDYEI593 TDQYIYMVME603 YGNIDLNSWL613 KKKKSIDPWE 623 RKSYWKNMLE633 AVHTIHQHGI643 VHSDLKPANF653 LIVDGMLKLI663 DFGIANQMQP 673 DTTSQVGTVN688 YMPPEAIKDI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI 741 SKLHAIIDPN751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV 791 QIQT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C5N or .C5N2 or .C5N3 or :3C5N;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:534 or .A:537 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:670; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(Furan-3-Yl)-3-Phenyl-2~{h}-Pyrazolo[4,3-C]pyridine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EHY | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [14] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQVGTV 687 NYMPPEAIKD697 MISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5O4 or .5O42 or .5O43 or :35O4;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2,5,8,11-Tetraoxatridecane | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with NTRC 0066-0 | PDB:5N87 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQQVGVN 688 YMPPEAIKDM698 KISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PGF or .PGF2 or .PGF3 or :3PGF;style chemicals stick;color identity;select .A:534 or .A:537 or .A:553 or .A:555 or .A:568 or .A:571 or .A:572 or .A:575 or .A:598 or .A:600 or .A:602 or .A:663 or .A:664 or .A:668 or .A:669 or .A:670; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: US11208696, Example 11 | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with NTRC 0066-0 | PDB:5N87 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQQVGVN 688 YMPPEAIKDM698 KISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N66 or .N662 or .N663 or :3N66;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:534 or .A:537 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:615 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:670; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
4.402
ILE531
3.553
GLY532
4.610
SER533
3.342
GLY534
3.765
SER537
3.621
VAL539
3.906
GLN541
3.680
ALA551
3.444
LYS553
3.419
ILE586
3.633
MET602
4.234
GLU603
3.260
|
|||||
| Ligand Name: 2-(2-Methoxyethoxy)ethanol | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with Mps-BAY2b | PDB:5N84 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQQVGTV 687 NYMPPEAIKD697 MKISPKSDVW718 SLGCILYYMT728 YGKTPFQQII738 NQISKLHAII 748 DPNHEIEFPD758 IPEKDLQDVL768 KCCLKRDPKQ778 RISIPELLAH788 PYVQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG0 or .PG02 or .PG03 or :3PG0;style chemicals stick;color identity;select .A:537 or .A:553 or .A:555 or .A:568 or .A:571 or .A:572 or .A:598 or .A:600 or .A:668 or .A:669; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with Mps-BAY2b | PDB:5N84 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQQVGTV 687 NYMPPEAIKD697 MKISPKSDVW718 SLGCILYYMT728 YGKTPFQQII738 NQISKLHAII 748 DPNHEIEFPD758 IPEKDLQDVL768 KCCLKRDPKQ778 RISIPELLAH788 PYVQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8Q5 or .8Q52 or .8Q53 or :38Q5;style chemicals stick;color identity;select .A:529 or .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663 or .A:664; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS529
4.624
ILE531
3.748
VAL539
4.151
GLN541
3.527
ALA551
3.561
LYS553
2.719
GLU571
4.034
LEU575
3.743
ILE586
3.071
MET600
3.414
|
|||||
| Ligand Name: N-(2-Methoxyphenyl)-2-(1,3-Oxazol-5-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | PDB:4C4F | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [17] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQQVGV 687 NYMPPEAIKD697 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7CE or .7CE2 or .7CE3 or :37CE;style chemicals stick;color identity;select .A:529 or .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-(4-Methylpiperazin-1-Yl)-N-(2-Oxo-5-(Pyridin-4-Yl)-1,2-Dihydropyridin-3-Yl)benzamide | Ligand Info | |||||
| Structure Description | MPS1 kinase with 3-aminopyridin-2-one inhibitors | PDB:4CV9 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [18] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANVGVNY 689 MPPEAIKDMS699 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W2K or .W2K2 or .W2K3 or :3W2K;style chemicals stick;color identity;select .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-(6-Oxo-1,6-Dihydro-3,4'-Bipyridin-5-Yl)-4-(Piperidin-1-Yl)benzamide | Ligand Info | |||||
| Structure Description | MPS1 kinase with 3-aminopyridin-2-one inhibitors | PDB:4CVA | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [19] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANVGVNY 689 MPPEAIKDMK710 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WBI or .WBI2 or .WBI3 or :3WBI;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Tert-Butyl 6-{[2-Chloro-4-(1-Methyl-1h-Imidazol-5-Yl)phenyl]amino}-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate | Ligand Info | |||||
| Structure Description | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | PDB:4C4J | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [17] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDT 675 VGVNYMPPEA694 IKDMSSKISP713 KSDVWSLGCI723 LYYMTYGKTP733 FQQIINQISK 743 LHAIIDPNHE753 IEFPDIPEKD763 LQDVLKCCLK773 RDPKQRISIP783 ELLAHPYVQI 793 Q
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X21 or .X212 or .X213 or :3X21;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.740
GLY532
3.798
VAL539
3.819
GLN541
3.507
ALA551
3.105
LYS553
2.974
GLU571
3.632
LEU575
4.120
ILE586
4.212
MET600
4.261
MET602
3.419
GLU603
3.164
|
|||||
| Ligand Name: N6-Cyclohexyl-N2-(2-methyl-4-morpholinophenyl)-9H-purine-2,6-diamine | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with MPI-0479605 | PDB:5N7V | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDS 682 QVGVNYMPPE693 AIKDMKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQIQ 794
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8PT or .8PT2 or .8PT3 or :38PT;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:615 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.574
ILE531
3.766
GLY532
3.712
SER533
4.923
VAL539
3.580
GLN541
4.111
ALA551
3.512
ILE586
3.506
MET602
3.868
GLU603
3.193
CYS604
3.697
GLY605
2.894
|
|||||
| Ligand Name: 9-Cyclopentyl-2-(4-(4-Hydroxypiperidin-1-Yl)-2-Methoxyphenylamino)-5-Methyl-8,9-Dihydro-5h-Pyrimido[4,5-B][1,4]diazepin-6(7h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand | PDB:3H9F | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [20] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 GTVNYMPPEA694 IKDMSKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQIQ 794
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .92M or .92M2 or .92M3 or :392M;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:664 or .A:671 or .A:672 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.825
ILE531
3.583
GLY532
4.142
VAL539
3.922
GLN541
3.613
ALA551
3.497
LYS553
4.559
ILE586
3.612
MET602
3.422
GLU603
3.363
CYS604
3.464
GLY605
3.101
|
|||||
| Ligand Name: N-(3,4-Dimethoxyphenyl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine | Ligand Info | |||||
| Structure Description | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | PDB:4C4E | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [17] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPQV 684 GVNYMPPEAI695 KDISPKSDVW718 SLGCILYYMT728 YGKTPFQQII738 NQISKLHAII 748 DPNHEIEFPD758 IPEKDLQDVL768 KCCLKRDPKQ778 RISIPELLAH788 PYVQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4T9 or .4T92 or .4T93 or :34T9;style chemicals stick;color identity;select .A:531 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:664; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tert-Butyl 6-((2-Chloro-4-(Dimethylcarbamoyl)phenyl)amino)-2-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate | Ligand Info | |||||
| Structure Description | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | PDB:4C4G | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [17] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIAVGVNYM 690 PPEAIKDISP713 KSDVWSLGCI723 LYYMTYGKTP733 FQQIINQISK743 LHAIIDPNHE 753 IEFPDIPEKD763 LQDVLKCCLK773 RDPKQRISIP783 ELLAHPYVQI793 Q |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7RO or .7RO2 or .7RO3 or :37RO;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.253
ILE531
3.222
GLY532
3.979
VAL539
3.900
GLN541
3.897
ALA551
3.395
LYS553
2.958
LEU575
3.858
ILE586
3.247
MET600
3.927
MET602
3.317
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Tert-Butyl 6-{[2-Chloro-4-(Dimethylcarbamoyl)phenyl]amino}-2-(1,3-Oxazol-5-Yl)-1h-Pyrrolo[3,2-C]pyridine-1-Carboxylate | Ligand Info | |||||
| Structure Description | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | PDB:4C4I | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [17] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMTVNY 689 MPPEAIKDMI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI741 SKLHAIIDPN 751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV791 QIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X20 or .X202 or .X203 or :3X20;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EHL | ||||
| Method | X-ray diffraction | Resolution | 2.66 Å | Mutation | No | [21] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANVGTVN 688 YMPPEAIKDM698 SKISPKSDVW718 SLGCILYYMT728 YGKTPFQQII738 NQISKLHAII 748 DPNHEIEFPD758 IPEKDLQDVL768 KCCLKRDPKQ778 RISIPELLAH788 PYVQIQTH |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SQ or .0SQ2 or .0SQ3 or :30SQ;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:551 or .A:552 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EI2 | ||||
| Method | X-ray diffraction | Resolution | 2.67 Å | Mutation | No | [14] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQGTV 687 NYMPPEAIKD697 MKISPKSDVW718 SLGCILYYMT728 YGKTPFQQII738 NQISKLHAII 748 DPNHEIEFPD758 IPEKDLQDVL768 KCCLKRDPKQ778 RISIPELLAH788 PYVQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5O7 or .5O72 or .5O73 or :35O7;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:671 or .A:672; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Thieno[3,2-c][2,6]naphthyridine | Ligand Info | |||||
| Structure Description | Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | PDB:4BI1 | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [22] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGS536 SKVFQVLNEK546 KQIYAIKYVN556 LEEADNQTLD566 SYRNEIAYLN 576 KLQQHSDKII586 RLYDYEITDQ596 YIYMVMECGN606 IDLNSWLKKK616 KSIDPWERKS 626 YWKNMLEAVH636 TIHQHGIVHS646 DLKPANFLIV656 DGMLKLIDFG666 IANQVGTVNY 689 MPPEAIKDIS712 PKSDVWSLGC722 ILYYMTYGKT732 PFQQIINQIS742 KLHAIIDPNH 752 EIEFPDIPEK762 DLQDVLKCCL772 KRDPKQRISI782 PELLAHPYVQ792 IQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZO6 or .ZO62 or .ZO63 or :3ZO6;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrolo-pyridin ligand | PDB:3GFW | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [20] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIAGTVNYM 690 PPEAIKDSKI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI741 SKLHAIIDPN 751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV791 QIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S22 or .S222 or .S223 or :3S22;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(2-Hydroxyethoxy)acetaldehyde | Ligand Info | |||||
| Structure Description | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | PDB:5AP5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [5] |
| PDB Sequence |
FQSMSVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNGWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIAGTVNYM 690 PPEAIKDMIS712 PKSDVWSLGC722 ILYYMTYGKT732 PFQQIINQIS742 KLHAIIDPNH 752 EIEFPDIPEK762 DLQDVLKCCL772 KRDPKQRISI782 PELLAHPYVQ792 IQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1KA or .1KA2 or .1KA3 or :31KA;style chemicals stick;color identity;select .A:537 or .A:553 or .A:555 or .A:568 or .A:571 or .A:572 or .A:600 or .A:668; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5H-pyrimido[5,4-b]indole | Ligand Info | |||||
| Structure Description | Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | PDB:4BI0 | ||||
| Method | X-ray diffraction | Resolution | 2.84 Å | Mutation | No | [22] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQQVGTV 687 NYMPPEAIKD697 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z0W or .Z0W2 or .Z0W3 or :3Z0W;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Thieno[2,3-c][2,6]naphthyridine | Ligand Info | |||||
| Structure Description | Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | PDB:4BHZ | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [22] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSSK538 VFQVLNEKKQ548 IYAIKYVNLE558 EADNQTLDSY568 RNEIAYLNKL 578 QQHSDKIIRL588 YDYEITDQYI598 YMVMECGNID608 LNSWLKKKKS618 IDPWERKSYW 628 KNMLEAVHTI638 HQHGIVHSDL648 KPANFLIVDG658 MLKLIDFGIA668 NQQVGTVNYM 690 PPEAIKDISP713 KSDVWSLGCI723 LYYMTYGKTP733 FQQIINQISK743 LHAIIDPNHE 753 IEFPDIPEKD763 LQDVLKCCLK773 RDPKQRISIP783 ELLAHPYVQI793 Q |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z0B or .Z0B2 or .Z0B3 or :3Z0B;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: US11208696, Example 13 | Ligand Info | |||||
| Structure Description | TTK kinase domain in complex with a PEG-linked pyrimido-indolizine | PDB:5NA0 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMVGVN 688 YMPPEAIKDI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI741 SKLHAIIDPN 751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV791 QIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8QZ or .8QZ2 or .8QZ3 or :38QZ;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:534 or .A:535 or .A:537 or .A:538 or .A:539 or .A:541 or .A:551 or .A:553 or .A:555 or .A:568 or .A:571 or .A:572 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:615 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:668 or .A:669; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
4.498
ILE531
3.437
GLY532
4.769
SER533
3.888
GLY534
3.562
GLY535
4.986
SER537
3.200
LYS538
4.897
VAL539
3.467
GLN541
3.625
ALA551
3.336
LYS553
2.596
VAL555
3.634
TYR568
3.204
GLU571
3.865
ILE572
4.942
LEU575
4.555
ILE586
3.478
|
|||||
| Ligand Name: 3-Amino-5-(1-Methyl-1h-Pyrazol-4-Yl)pyridin-2(1h)-One | Ligand Info | |||||
| Structure Description | MPS1 kinase with 3-aminopyridin-2-one inhibitors | PDB:4CV8 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [23] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMGTVN 688 YMPPEAIKDM698 SISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3D7 or .3D72 or .3D73 or :33D7;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:553 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:654 or .A:663 or .A:664; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Thieno[2,3-c][2,7]naphthyridine | Ligand Info | |||||
| Structure Description | Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | PDB:4BI2 | ||||
| Method | X-ray diffraction | Resolution | 3.11 Å | Mutation | No | [22] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQVGTVN 688 YMPPEAIKDI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI741 SKLHAIIDPN 751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV791 QIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZO8 or .ZO82 or .ZO83 or :3ZO8;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzamide, N-cyclopropyl-4-[6-(2,3-difluoro-4-methoxyphenoxy)-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl- | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | PDB:6TND | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [24] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPTV 687 NYMPPEAIKD697 MISPKSDVWS719 LGCILYYMTY729 GKTPFQQIIN739 QISKLHAIID 749 PNHEIEFPDI759 PEKDLQDVLK769 CCLKRDPKQR779 ISIPELLAHP789 YVQI |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8RH or .8RH2 or .8RH3 or :38RH;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:649 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:665 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
2.895
ILE531
3.264
GLY532
3.476
SER533
4.363
VAL539
3.918
GLN541
3.065
ALA551
3.470
LYS553
2.625
GLU571
3.357
LEU575
3.501
ILE586
4.055
MET600
3.642
MET602
3.312
GLU603
3.446
CYS604
3.317
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [4-[[6-(4-Hydroxy-3,5-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-ylmethanone | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | PDB:6TN9 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [24] |
| PDB Sequence |
GSNECISVKG
522 RIYSILKQIG532 SGGSSKVFQV542 LNEKKQIYAI552 KYVNLEEADN562 QTLDSYRNEI 572 AYLNKLQQHS582 DKIIRLYDYE592 ITDQYIYMVM602 ECGNIDLNSW612 LKKKKSIDPW 622 ERKSYWKNML632 EAVHTIHQHG642 IVHSDLKPAN652 FLIVDGMLKL662 IDFGIANVGT 686 VNYMPPEAIK696 DMKSKISPKS715 DVWSLGCILY725 YMTYGKTPFQ735 QIINQISKLH 745 AIIDPNHEIE755 FPDIPEKDLQ765 DVLKCCLKRD775 PKQRISIPEL785 LAHPYVQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NN5 or .NN52 or .NN53 or :3NN5;style chemicals stick;color identity;select .A:531 or .A:539 or .A:551 or .A:553 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human TTK in complex with an inhibitor | PDB:6N6O | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [25] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANTVNYM 690 PPEAIKDMSK710 ISPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KE7 or .KE72 or .KE73 or :3KE7;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{2-Methoxy-4-[(1-Methylpiperidin-4-Yl)oxy]phenyl}-4-(1h-Pyrrolo[2,3-C]pyridin-3-Yl)pyrimidin-2-Amine | Ligand Info | |||||
| Structure Description | Human TTK in complex with a Dyrk1B inhibitor | PDB:4D2S | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
AANECISVKG
522 RIYSILKQIG532 SGGSSKVFQV542 LNEKKQIYAI552 KYVNLEEADN562 QTLDSYRNEI 572 AYLNKLQQHS582 DKIIRLYDYE592 ITDQYIYMVM602 ECGNIDLNSW612 LKKKIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIATVNYMP 691 PEAIKDMSPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL744 HAIIDPNHEI 754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQI
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DYK or .DYK2 or .DYK3 or :3DYK;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 28 | PDB:7CJA | ||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [27] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VGVNYMPPEA694 IKDMSSISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQIQ 794 TLE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G0U or .G0U2 or .G0U3 or :3G0U;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:671 or .A:672 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.759
ILE531
2.512
GLY532
4.029
VAL539
3.237
GLN541
2.348
ILE549
4.946
ALA551
3.294
LYS553
3.978
ILE586
3.789
MET602
2.777
GLU603
1.675
CYS604
3.280
GLY605
1.895
|
|||||
| Ligand Name: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 19 | PDB:7CLH | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [27] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDV 684 GVNYMPPEAI695 KDMSISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQT |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G5C or .G5C2 or .G5C3 or :3G5C;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:654 or .A:663 or .A:664 or .A:671 or .A:672 or .A:673 or .A:674; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.307
ILE531
2.645
GLY532
4.000
VAL539
3.033
GLN541
2.685
ALA551
3.428
LYS553
3.956
ILE586
4.502
MET602
2.460
GLU603
1.963
CYS604
3.413
GLY605
2.421
|
|||||
| Ligand Name: 2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 30 | PDB:7CHT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [27] |
| 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 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZO or .FZO2 or .FZO3 or :3FZO;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.189
ILE531
2.728
GLY532
3.472
SER533
4.256
VAL539
3.457
GLN541
2.911
ILE549
4.690
ALA551
3.335
LYS553
3.862
ILE586
3.641
MET602
2.701
GLU603
1.765
CYS604
3.389
|
|||||
| Ligand Name: 4-(cyclohexylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 9 | PDB:7CHN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [27] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZL or .FZL2 or .FZL3 or :3FZL;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673 or .A:674; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.577
ILE531
2.836
GLY532
3.386
SER533
4.270
VAL539
3.522
GLN541
2.389
ILE549
4.804
ALA551
3.487
LYS553
3.932
ILE586
3.556
MET602
2.764
GLU603
1.558
CYS604
3.293
|
|||||
| Ligand Name: 4-(Cyclohexylmethoxy)-3-{4-[(1-Methylpiperidin-4-Yl)oxy]phenyl}-2h-Indazole | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain with an inhibitor: 401348 | PDB:4JS8 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [8] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VGVNYMPPEA694 IKDMSKISPK714 SDVWSLGCIL724 YYMTYGKTPF734 QQIINQISKL 744 HAIIDPNHEI754 EFPDIPEKDL764 QDVLKCCLKR774 DPKQRISIPE784 LLAHPYVQI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PF or .1PF2 or .1PF3 or :31PF;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.383
GLY532
4.478
VAL539
3.895
GLN541
4.584
ALA551
3.330
ILE586
3.518
MET602
3.745
GLU603
2.727
CYS604
3.599
GLY605
3.094
|
|||||
| Ligand Name: 2-Phenyl-N-[3-(3-Sulfamoylphenyl)-2h-Indazol-5-Yl]acetamide | Ligand Info | |||||
| Structure Description | Crystal Structure of TTK kinase domain with an inhibitor: 400740 | PDB:4JT3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [28] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMGTV 687 NYMPPEAIKD697 MSPKSDVWSL720 GCILYYMTYG730 KTPFQQIINQ740 ISKLHAIIDP 750 NHEIEFPDIP760 EKDLQDVLKC770 CLKRDPKQRI780 SIPELLAHPY790 VQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1PH or .1PH2 or .1PH3 or :31PH;style chemicals stick;color identity;select .A:531 or .A:532 or .A:533 or .A:534 or .A:537 or .A:538 or .A:539 or .A:541 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:654 or .A:663; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.723
GLY532
3.827
SER533
3.631
GLY534
3.618
SER537
3.808
LYS538
4.318
VAL539
3.665
GLN541
2.769
ALA551
3.388
LYS553
3.315
|
|||||
| Ligand Name: 4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 7 | PDB:7CIL | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [27] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 VGVNYMPPEA694 IKDMSSKSKI711 SPKSDVWSLG721 CILYYMTYGK731 TPFQQIINQI 741 SKLHAIIDPN751 HEIEFPDIPE761 KDLQDVLKCC771 LKRDPKQRIS781 IPELLAHPYV 791 QIQT
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZR or .FZR2 or .FZR3 or :3FZR;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.512
GLY532
4.175
VAL539
4.002
ALA551
3.321
LYS553
3.740
ILE586
4.230
MET602
3.627
GLU603
2.565
CYS604
3.766
GLY605
2.674
|
|||||
| Ligand Name: N-Cyclopropyl-2-Methyl-4-(7-{[2-(Morpholin-4-Yl)ethyl]amino}-5-Phenoxypyrazolo[1,5-A]pyrimidin-3-Yl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor | PDB:4ZEG | ||||
| Method | X-ray diffraction | Resolution | 2.33 Å | Mutation | No | [29] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDT 686 VNYMPPEAIK696 DMSSKISPKS715 DVWSLGCILY725 YMTYGKTPFQ735 QIINQISKLH 745 AIIDPNHEIE755 FPDIPEKDLQ765 DVLKCCLKRD775 PKQRISIPEL785 LAHPYVQIQT 795
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .052 or .0522 or .0523 or :3052;style chemicals stick;color identity;select .A:529 or .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:553 or .A:571 or .A:575 or .A:586 or .A:600 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:651 or .A:654 or .A:663 or .A:664 or .A:665 or .A:671 or .A:672 or .A:673; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.751
ILE531
3.522
GLY532
4.077
VAL539
3.654
GLN541
4.087
ALA551
3.476
LYS553
2.950
GLU571
3.404
LEU575
4.021
ILE586
4.094
MET600
3.677
MET602
3.681
GLU603
3.307
|
|||||
| Ligand Name: N-[(1r)-1-(2-Chlorophenyl)propyl]-3-{4-[(1-Methylpiperidin-4-Yl)oxy]phenyl}-1h-Indazole-5-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of TTK kinase domain with an inhibitor: 401498 (N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide) | PDB:4O6L | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [30] |
| PDB Sequence |
NECISVKGRI
524 YSILKQIGSG534 GSSKVFQVLN544 EKKQIYAIKY554 VNLEEADNQT564 LDSYRNEIAY 574 LNKLQQHSDK584 IIRLYDYEIT594 DQYIYMVMEC604 GNIDLNSWLK614 KKKSIDPWER 624 KSYWKNMLEA634 VHTIHQHGIV644 HSDLKPANFL654 IVDGMLKLID664 FGIANQMQPD 674 TVNYMPPEAI695 KDMSISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2QK or .2QK2 or .2QK3 or :32QK;style chemicals stick;color identity;select .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:551 or .A:553 or .A:568 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:652 or .A:654 or .A:663 or .A:664 or .A:669 or .A:670 or .A:671 or .A:672 or .A:673 or .A:674; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.649
GLY532
3.850
SER533
4.741
VAL539
3.735
GLN541
4.078
ALA551
3.212
LYS553
2.826
TYR568
4.922
ILE586
3.432
MET602
3.737
GLU603
2.803
CYS604
3.723
GLY605
3.053
ASN606
3.783
|
|||||
| Ligand Name: 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of TTK kinase domain in complex with compound 8 | PDB:7CHM | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [27] |
| PDB Sequence |
ECISVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDV 684 GVNYMPPEAI695 KDMSISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FZF or .FZF2 or .FZF3 or :3FZF;style chemicals stick;color identity;select .A:529 or .A:530 or .A:531 or .A:532 or .A:533 or .A:539 or .A:541 or .A:549 or .A:551 or .A:553 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:670 or .A:671 or .A:672 or .A:673 or .A:674; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS529
3.908
GLN530
4.917
ILE531
2.622
GLY532
3.514
SER533
4.429
VAL539
3.447
GLN541
2.908
ILE549
4.492
ALA551
3.371
LYS553
4.004
ILE586
3.597
MET602
2.619
GLU603
1.812
CYS604
3.284
|
|||||
| Ligand Name: N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine | Ligand Info | |||||
| Structure Description | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | PDB:5EH0 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [14] |
| PDB Sequence |
QSMSVKGRIY
525 SILKQIGSGG535 SSKVFQVLNE545 KKQIYAIKYV555 NLEEADNQTL565 DSYRNEIAYL 575 NKLQQHSDKI585 IRLYDYEITD595 QYIYMVMECG605 NIDLNSWLKK615 KKSIDPWERK 625 SYWKNMLEAV635 HTIHQHGIVH645 SDLKPANFLI655 VDGMLKLIDF665 GIANQMQPDG 685 TVNYMPPEAI695 KDMKISPKSD716 VWSLGCILYY726 MTYGKTPFQQ736 IINQISKLHA 746 IIDPNHEIEF756 PDIPEKDLQD766 VLKCCLKRDP776 KQRISIPELL786 AHPYVQIQ |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5NW or .5NW2 or .5NW3 or :35NW;style chemicals stick;color identity;select .A:531 or .A:532 or .A:539 or .A:541 or .A:551 or .A:586 or .A:602 or .A:603 or .A:604 or .A:605 or .A:606 or .A:607 or .A:608 or .A:611 or .A:651 or .A:654 or .A:663 or .A:671 or .A:672 or .A:673; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE531
3.570
GLY532
4.736
VAL539
3.797
GLN541
3.416
ALA551
3.392
ILE586
3.763
MET602
3.790
GLU603
3.559
CYS604
3.669
GLY605
2.895
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes. Biochemistry. 2010 Mar 2;49(8):1689-701. | ||||
| REF 2 | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J Mol Biol. 2017 Jul 7;429(14):2211-2230. | ||||
| REF 3 | Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N(2)-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N(8)-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722). J Med Chem. 2018 Sep 27;61(18):8226-8240. | ||||
| REF 4 | Crystal structure of the catalytic domain of the mitotic checkpoint kinase Mps1 in complex with SP600125. J Biol Chem. 2008 Aug 1;283(31):21495-500. | ||||
| REF 5 | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res. 2015 Aug 15;75(16):3340-54. | ||||
| REF 6 | Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase. Proteins. 2016 Dec;84(12):1761-1766. | ||||
| REF 7 | The Discovery of a Dual TTK Protein Kinase/CDC2-Like Kinase (CLK2) Inhibitor for the Treatment of Triple Negative Breast Cancer Initiated from a Phenotypic Screen. J Med Chem. 2017 Nov 9;60(21):8989-9002. | ||||
| REF 8 | Crystal structure of TTK kinase domain with an inhibitor: 401348 | ||||
| REF 9 | 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 10 | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125). J Med Chem. 2013 Jun 13;56(11):4343-56. | ||||
| REF 11 | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity. Bioorg Med Chem. 2015 May 1;23(9):2247-60. | ||||
| REF 12 | Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation. ACS Med Chem Lett. 2012 Jun 6;3(7):560-4. | ||||
| REF 13 | Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor. J Med Chem. 2022 Feb 24;65(4):3173-3192. | ||||
| REF 14 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. J Med Chem. 2016 Apr 28;59(8):3671-88. | ||||
| REF 15 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | ||||
| REF 16 | Understanding inhibitor resistance in Mps1 kinase through novel biophysical assays and structures. J Biol Chem. 2017 Sep 1;292(35):14496-14504. | ||||
| REF 17 | Structure-based design of orally bioavailable 1H-pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase monopolar spindle 1 (MPS1). J Med Chem. 2013 Dec 27;56(24):10045-65. | ||||
| REF 18 | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition | ||||
| REF 19 | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition | ||||
| REF 20 | Small-molecule kinase inhibitors provide insight into Mps1 cell cycle function. Nat Chem Biol. 2010 May;6(5):359-68. | ||||
| REF 21 | Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach | ||||
| REF 22 | Scaffold-focused virtual screening: prospective application to the discovery of TTK inhibitors. J Chem Inf Model. 2013 May 24;53(5):1100-12. | ||||
| REF 23 | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition | ||||
| REF 24 | 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. | ||||
| REF 25 | Design and Optimization Leading to an Orally Active TTK Protein Kinase Inhibitor with Robust Single Agent Efficacy. J Med Chem. 2019 May 9;62(9):4401-4410. | ||||
| REF 26 | Discovery and optimization of a novel series of Dyrk1B kinase inhibitors to explore a MEK resistance hypothesis. J Med Chem. 2015 Mar 26;58(6):2834-44. | ||||
| REF 27 | 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. | ||||
| REF 28 | Crystal Structure of TTK kinase domain with an inhibitor: 400740 | ||||
| REF 29 | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor. | ||||
| REF 30 | Crystal Structure of TTK kinase domain with an inhibitor: 401498 | ||||
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