Chlorine in PDB 7up4: Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal)

All present enzymatic activity of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal):
2.7.11.1;

The structure of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal), PDB code: 7up4 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)	48.12 / 3.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.44, 91.18, 136.17, 90, 90, 90
R / Rfree (%)	19.1 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal) (pdb code 7up4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal), PDB code: 7up4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:43.9 occ:1.00 CL17 A:O1K900 0.0 43.9 1.0 C11 A:O1K900 1.7 36.8 1.0 C12 A:O1K900 2.7 35.2 1.0 C10 A:O1K900 2.8 37.4 1.0 N09 A:O1K900 3.3 37.0 1.0 CD1 A:ILE564 3.4 35.9 1.0 C02 A:O1K900 3.4 38.0 1.0 C03 A:O1K900 3.5 37.5 1.0 N13 A:O1K900 4.0 36.1 1.0 N15 A:O1K900 4.0 37.0 1.0 O A:LEU432 4.2 35.6 1.0 C08 A:O1K900 4.3 34.7 1.0 N01 A:O1K900 4.4 45.6 1.0 C14 A:O1K900 4.4 37.2 1.0 CD2 A:LEU551 4.5 39.9 1.0 C04 A:O1K900 4.6 41.0 1.0 CD1 A:LEU551 4.9 31.2 1.0 CG1 A:ILE564 4.9 33.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 20 (Co-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl900 b:48.8 occ:1.00 CL17 B:O1K900 0.0 48.8 1.0 C11 B:O1K900 1.7 40.6 1.0 C12 B:O1K900 2.7 41.1 1.0 C10 B:O1K900 2.8 40.4 1.0 N09 B:O1K900 3.2 41.0 1.0 C02 B:O1K900 3.4 37.2 1.0 C03 B:O1K900 3.4 39.2 1.0 CD1 B:ILE564 3.6 34.0 1.0 N13 B:O1K900 4.0 38.0 1.0 N15 B:O1K900 4.0 40.5 1.0 CD2 B:LEU551 4.2 42.0 1.0 C08 B:O1K900 4.3 37.4 1.0 N01 B:O1K900 4.4 42.0 1.0 C14 B:O1K900 4.4 37.7 1.0 O B:LEU432 4.5 37.5 1.0 C04 B:O1K900 4.6 42.4 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