Brand  (β version)

PDB ID: 6H3K

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Ligands
Code Name Style Show Link
7PE 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy)ethoxy)ethanol PoSSuM
FMW ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-D]pyrimidine-2,8-diamine PoSSuM
Non-standard Residues
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Structure summary

Code : 6H3K   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE
Title : 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.
Release Data : 2018-09-19
Compound :
mol_id molecule chains synonym
1 Dual specificity protein kinase TTK A Phosphotyrosine picked threonine-protein kinase,PYT
ec: 2.7.12.1
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: TTK, MPS1, MPS1L1
Authors : Woodward, H.L., Hoelder, S.
Keywords : Kinase, Spindle assembly checkpoint, mitosis, transferase
Exp. method : X-RAY DIFFRACTION ( 2.4800 Å )
Citation :

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 N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).

Woodward, H.L.,Innocenti, P.,Cheung, K.J.  et al.
(2018)  J. Med. Chem.  61 : 8226 - 8240

PubMed: 30199249
DOI: 10.1021/acs.jmedchem.8b00690

Reaction

Chain : A
UniProt : P33981 (TTK_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
L-seryl-[protein] + ATP = O-phospho-L-seryl-[protein] + ADP + H(+) 2.7.12.1 PubMed:30785839, PubMed:29162720
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L-threonyl-[protein] + ATP = O-phospho-L-threonyl-[protein] + ADP + H(+) 2.7.12.1 PubMed:29162720
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L-tyrosyl-[protein] + ATP = O-phospho-L-tyrosyl-[protein] + ADP + H(+) 2.7.12.1 PubMed:29162720
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