5EI8
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | Dual specificity protein kinase TTK | polymer | 313 | 36115.3 | 1 | UniProt (P33981) Pfam (PF00069) In PDB | Homo sapiens (Human) | Phosphotyrosine picked threonine-protein kinase,PYT |
2 | A | ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine | non-polymer | 412.4 | 1 | Chemie (5OE) | |||
3 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 3 | Chemie (DMS) | |||
4 | water | water | 18.0 | 40 | Chemie (HOH) |
Sequence modifications
A: 519 - 753 (UniProt: P33981)
PDB | External Database | Details |
---|---|---|
Met 496 | - | initiating methionine |
His 497 | - | expression tag |
His 498 | - | expression tag |
His 499 | - | expression tag |
His 500 | - | expression tag |
His 501 | - | expression tag |
His 502 | - | expression tag |
Ser 503 | - | expression tag |
Ser 504 | - | expression tag |
Gly 505 | - | expression tag |
Val 506 | - | expression tag |
Asp 507 | - | expression tag |
Leu 508 | - | expression tag |
Gly 509 | - | expression tag |
Thr 510 | - | expression tag |
Glu 511 | - | expression tag |
Asn 512 | - | expression tag |
Leu 513 | - | expression tag |
Tyr 514 | - | expression tag |
Phe 515 | - | expression tag |
Gln 516 | - | expression tag |
Ser 517 | - | expression tag |
Met 518 | - | expression tag |
Ile 754 | - | expression tag |
Glu 755 | - | expression tag |
Phe 756 | - | expression tag |
Pro 757 | - | expression tag |
Asp 758 | - | expression tag |
Ile 759 | - | expression tag |
Pro 760 | - | expression tag |
Glu 761 | - | expression tag |
Lys 762 | - | expression tag |
Asp 763 | - | expression tag |
Leu 764 | - | expression tag |
Gln 765 | - | expression tag |
Asp 766 | - | expression tag |
Val 767 | - | expression tag |
Leu 768 | - | expression tag |
Lys 769 | - | expression tag |
Cys 770 | - | expression tag |
Cys 771 | - | expression tag |
Leu 772 | - | expression tag |
Lys 773 | - | expression tag |
Arg 774 | - | expression tag |
Asp 775 | - | expression tag |
Pro 776 | - | expression tag |
Lys 777 | - | expression tag |
Gln 778 | - | expression tag |
Arg 779 | - | expression tag |
Ile 780 | - | expression tag |
Ser 781 | - | expression tag |
Ile 782 | - | expression tag |
Pro 783 | - | expression tag |
Glu 784 | - | expression tag |
Leu 785 | - | expression tag |
Leu 786 | - | expression tag |
Ala 787 | - | expression tag |
His 788 | - | expression tag |
Pro 789 | - | expression tag |
Tyr 790 | - | expression tag |
Val 791 | - | expression tag |
Gln 792 | - | expression tag |
Ile 793 | - | expression tag |
Gln 794 | - | expression tag |
Thr 795 | - | expression tag |
His 796 | - | expression tag |
Pro 797 | - | expression tag |
Val 798 | - | expression tag |
Asn 799 | - | expression tag |
Gln 800 | - | expression tag |
Met 801 | - | expression tag |
Ala 802 | - | expression tag |
Lys 803 | - | expression tag |
Gly 804 | - | expression tag |
Thr 805 | - | expression tag |
Thr 806 | - | expression tag |
Glu 807 | - | expression tag |
Glu 808 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 36115.3 | |
Non-Polymers* | Number of molecules | 4 |
Total formula weight | 646.8 | |
All* | Total formula weight | 36762.1 |