Bromine in PDB 7up8: Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal)

All present enzymatic activity of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal):
2.7.11.1;

The structure of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal), PDB code: 7up8 was solved by J.K.Yano, J.Abendroth, A.Hall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.20 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.52, 90.91, 136.56, 90, 90, 90
R / Rfree (%)	18.6 / 26.3

The binding sites of Bromine atom in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal) (pdb code 7up8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal), PDB code: 7up8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br900 b:116.8 occ:1.00 BR17 A:O10900 0.0 116.8 1.0 C11 A:O10900 1.9 53.7 1.0 C12 A:O10900 2.8 49.6 1.0 C10 A:O10900 2.9 51.2 1.0 N09 A:O10900 3.4 51.9 1.0 CD1 A:ILE564 3.6 39.1 1.0 C02 A:O10900 3.6 48.2 1.0 C03 A:O10900 3.6 49.5 1.0 N13 A:O10900 4.1 46.1 1.0 N15 A:O10900 4.1 45.3 1.0 O A:LEU432 4.2 45.3 1.0 C08 A:O10900 4.4 45.8 1.0 CD2 A:LEU551 4.5 45.0 1.0 C14 A:O10900 4.5 42.8 1.0 N01 A:O10900 4.6 59.1 1.0 CD1 A:LEU551 4.6 33.6 1.0 C04 A:O10900 4.7 51.1 1.0 CB A:LEU432 5.0 45.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 27 (Co-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br900 b:116.9 occ:1.00 BR17 B:O10900 0.0 116.9 1.0 C11 B:O10900 1.9 55.4 1.0 C12 B:O10900 2.8 57.0 1.0 C10 B:O10900 2.9 50.5 1.0 N09 B:O10900 3.3 49.2 1.0 C02 B:O10900 3.5 52.5 1.0 CD1 B:ILE564 3.5 39.9 1.0 C03 B:O10900 3.5 47.8 1.0 N13 B:O10900 4.1 51.7 1.0 N15 B:O10900 4.1 54.8 1.0 CD1 B:LEU551 4.4 45.8 1.0 CD2 B:LEU551 4.4 56.4 1.0 C08 B:O10900 4.4 51.0 1.0 N01 B:O10900 4.5 59.7 1.0 C14 B:O10900 4.5 53.1 1.0 O B:LEU432 4.6 44.0 1.0 C04 B:O10900 4.7 48.6 1.0 CG1 B:ILE564 5.0 45.2 1.0

A.Hall, J.Abendroth, M.J.Bolejack, T.Ceska, S.Dell'aiera, V.Ellis, D.Fox 3Rd, C.Francois, M.M.Muruthi, C.Prevel, K.Poullennec, S.Romanov, A.Valade, A.Vanbellinghen, J.Yano, M.Geraerts. Discovery and Characterization of A Novel Series of Chloropyrimidines As Covalent Inhibitors of the Kinase MSK1. Acs Med.Chem.Lett. V. 13 1099 2022.
ISSN: ISSN 1948-5875
PubMed: 35859861
DOI: 10.1021/ACSMEDCHEMLETT.2C00134