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5EHO

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 TTKpolymer31336115.31UniProt (P33981)
Pfam (PF00069)
In PDB
Homo sapiens (Human)Phosphotyrosine picked threonine-protein kinase,PYT
2A~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diaminenon-polymer429.51Chemie (5O1)
3ADIMETHYL SULFOXIDEnon-polymer78.11Chemie (DMS)
4waterwater18.067Chemie (HOH)
Sequence modifications
A: 519 - 808 (UniProt: P33981)
PDBExternal DatabaseDetails
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
Sequence viewer
Contents of the asymmetric unit
PolymersNumber of chains1
Total formula weight36115.3
Non-Polymers*Number of molecules2
Total formula weight507.6
All*Total formula weight36622.9
*Water molecules are not included.

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PDB entries from 2024-09-18

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