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

Enzymatic activity of 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;

Protein crystallography data

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

Bromine Binding Sites:

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 7up8

Go back to Bromine Binding Sites List in 7up8
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 7up8

Go back to Bromine Binding Sites List in 7up8
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

Reference:

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
Page generated: Thu Jul 11 04:38:29 2024

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