Chlorine in PDB 7nr5: Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2

Enzymatic activity of Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2

All present enzymatic activity of Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2:
2.7.11.24;

Protein crystallography data

The structure of Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2, PDB code: 7nr5 was solved by M.O'reilly, A.Cleasby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.07 / 1.77
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.903, 70.937, 60.445, 90, 110.17, 90
R / Rfree (%) 17.4 / 22.3

Other elements in 7nr5:

The structure of Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 (pdb code 7nr5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2, PDB code: 7nr5:

Chlorine binding site 1 out of 1 in 7nr5

Go back to Chlorine Binding Sites List in 7nr5
Chlorine binding site 1 out of 1 in the Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:26.0
occ:1.00
 CL1 A:UOH405 0.0 26.0 1.0
C40 A:UOH405 1.7 25.1 1.0
H61 A:UOH405 2.5 25.2 1.0
C39 A:UOH405 2.7 23.7 1.0
C28 A:UOH405 2.7 24.7 1.0
H67 A:UOH405 2.8 23.6 1.0
OE1 A:GLN105 2.9 19.7 1.0
C24 A:UOH405 3.0 25.2 1.0
C23 A:UOH405 3.2 25.4 1.0
CD A:GLN105 3.4 21.7 1.0
CB A:GLN105 3.6 20.2 1.0
N38 A:UOH405 3.9 23.6 1.0
N29 A:UOH405 3.9 25.3 1.0
CG A:GLN105 4.0 17.7 1.0
NE2 A:GLN105 4.1 21.3 1.0
CD1 A:LEU156 4.2 18.7 1.0
C25 A:UOH405 4.2 24.9 1.0
CB A:ALA52 4.3 26.2 1.0
CG1 A:ILE84 4.3 19.4 1.0
C30 A:UOH405 4.4 24.9 1.0
C22 A:UOH405 4.4 26.0 1.0
O A:ASP106 4.6 26.3 1.0
CD1 A:ILE84 4.6 19.8 1.0
H60 A:UOH405 4.9 26.0 1.0
CD A:LYS54 4.9 31.0 1.0
O A:HOH578 4.9 26.2 1.0
CA A:GLN105 5.0 22.5 1.0

Reference:

T.D.Heightman, V.Berdini, L.Bevan, I.M.Buck, M.G.Carr, A.Courtin, J.E.Coyle, J.E.H.Day, C.East, L.Fazal, C.M.Griffiths-Jones, S.Howard, J.Kucia-Tran, V.Martins, S.Muench, J.M.Munck, D.Norton, M.O'reilly, N.Palmer, P.Pathuri, T.M.Peakman, M.Reader, D.C.Rees, S.J.Rich, A.Shah, N.G.Wallis, H.Walton, N.E.Wilsher, A.J.Woolford, M.Cooke, D.Cousin, S.Onions, J.Shannon, J.Watts, C.W.Murray. Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem. V. 64 12286 2021.
ISSN: ISSN 0022-2623
PubMed: 34387469
DOI: 10.1021/ACS.JMEDCHEM.1C00905
Page generated: Tue Jul 30 01:05:35 2024

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