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Iodine in PDB 7up5: Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal)

Enzymatic activity of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal)

All present enzymatic activity of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (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 23 (Co-Crystal), PDB code: 7up5 was solved by J.K.Yano, T.E.Edwards, A.Hall, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.15 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.48, 90.78, 135.97, 90, 90, 90
R / Rfree (%) 20.1 / 26.8

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal) (pdb code 7up5). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal), PDB code: 7up5:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 7up5

Go back to Iodine Binding Sites List in 7up5
Iodine binding site 1 out of 3 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I902

b:70.0
occ:1.00
 OG A:SER438 3.6 34.0 1.0
N A:GLY435 3.8 36.1 1.0
CB A:CYS440 3.8 58.6 1.0
N A:GLU434 3.8 48.1 1.0
C A:GLU434 3.9 45.6 1.0
CE A:LYS455 3.9 24.0 1.0
CA A:GLU434 3.9 37.8 1.0
C A:GLY433 3.9 36.6 1.0
O A:HOH1020 4.0 29.8 1.0
O A:SER438 4.0 45.3 1.0
CB A:SER438 4.1 27.4 1.0
O A:GLY433 4.1 35.4 1.0
N A:CYS440 4.1 30.3 1.0
C A:ILE439 4.1 30.7 1.0
C A:SER438 4.1 35.5 1.0
CG A:LYS455 4.2 23.1 1.0
C03 A:O1R901 4.3 51.4 1.0
O A:HOH1018 4.3 23.4 1.0
N A:ILE439 4.4 33.0 1.0
CD A:LYS455 4.4 22.8 1.0
CA A:ILE439 4.4 32.3 1.0
CA A:GLY435 4.5 49.0 1.0
O A:ILE439 4.5 35.9 1.0
CA A:CYS440 4.5 37.4 1.0
O A:GLU434 4.5 49.0 1.0
CA A:GLY433 4.6 43.6 1.0
NZ A:LYS455 4.7 35.2 1.0
CA A:SER438 4.8 31.8 1.0

Iodine binding site 2 out of 3 in 7up5

Go back to Iodine Binding Sites List in 7up5
Iodine binding site 2 out of 3 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I903

b:56.0
occ:1.00
 CE A:LYS473 3.8 41.4 1.0
CG2 A:ILE469 3.9 18.7 1.0
CB A:VAL487 4.1 18.0 1.0
CG2 A:VAL487 4.2 17.1 1.0
CG1 A:VAL487 4.4 18.7 1.0
CD A:LYS473 4.8 42.3 1.0
NZ A:LYS473 4.8 41.7 1.0
CD1 A:ILE469 5.0 18.4 1.0

Iodine binding site 3 out of 3 in 7up5

Go back to Iodine Binding Sites List in 7up5
Iodine binding site 3 out of 3 in the Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of C-Terminal Domain of MSK1 in Complex with Covalently Bound Pyrrolopyrimidine Compound 23 (Co-Crystal) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I902

b:71.1
occ:1.00
 OG B:SER438 3.5 38.9 1.0
O B:SER438 3.8 40.5 1.0
N B:GLY435 3.8 56.6 1.0
CB B:CYS440 3.9 52.8 1.0
CE B:LYS455 3.9 43.5 1.0
CB B:SER438 4.0 32.7 1.0
C B:GLU434 4.0 53.8 1.0
N B:GLU434 4.0 41.1 1.0
C B:SER438 4.0 32.6 1.0
C B:GLY433 4.1 41.5 1.0
CA B:GLU434 4.1 43.6 1.0
O B:GLY433 4.1 41.9 1.0
N B:CYS440 4.2 31.6 1.0
C B:ILE439 4.2 26.9 1.0
CG B:LYS455 4.2 40.0 1.0
N B:ILE439 4.4 32.1 1.0
C03 B:O1R901 4.4 55.3 1.0
CA B:ILE439 4.4 29.4 1.0
CD B:LYS455 4.4 37.6 1.0
CA B:GLY435 4.5 64.7 1.0
O B:ILE439 4.5 48.6 1.0
CA B:CYS440 4.6 32.2 1.0
O B:GLU434 4.7 52.9 1.0
CA B:SER438 4.7 32.8 1.0
CA B:GLY433 4.7 35.1 1.0
NZ B:LYS455 4.8 48.1 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: Wed Apr 5 09:25:22 2023

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