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5EH0

Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

Entity
Entity IDChain IDDescriptionTypeChain lengthFormula weightNumber of moleculesDB Name (Accession)Biological sourceDescriptive keywords
1ADual specificity protein kinase TTKpolymer27932245.11UniProt (P33981)
Pfam (PF00069)
In PDB
Homo sapiens (Human)Phosphotyrosine picked threonine-protein kinase,PYT
2AN2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diaminenon-polymer417.51Chemie (5NW)
3ADIMETHYL SULFOXIDEnon-polymer78.11Chemie (DMS)
4waterwater18.031Chemie (HOH)
Sequence modifications
A: 516 - 794 (UniProt: P33981)
PDBExternal DatabaseDetails
Gln 516Glu 516conflict
Ser 517Cys 517conflict
Met 518Ile 518conflict
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight32245.1
Non-Polymers*Number of molecules2
Total formula weight495.6
All*Total formula weight32740.7
*Water molecules are not included.

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PDB entries from 2024-03-27

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