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Chlorine in PDB 7nr8: 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: 7nr8 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) 56.71 / 1.63
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.97, 70.872, 60.461, 90, 110.28, 90
R / Rfree (%) 17.1 / 21.4

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 7nr8). 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: 7nr8:

Chlorine binding site 1 out of 1 in 7nr8

Go back to Chlorine Binding Sites List in 7nr8
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:Cl408

b:23.6
occ:0.86
 CL1 A:UOE408 0.0 23.6 0.9
C25 A:UOE408 1.7 20.9 0.9
C24 A:UOE408 2.7 20.0 0.9
H56 A:UOE408 2.7 20.1 0.9
C13 A:UOE408 2.7 19.9 0.9
H67 A:UOE408 2.8 20.0 0.9
OE1 A:GLN105 3.1 22.1 1.0
C9 A:UOE408 3.1 20.1 0.9
C8 A:UOE408 3.2 20.3 0.9
O A:HOH723 3.5 43.9 1.0
CD A:GLN105 3.6 22.5 1.0
CB A:GLN105 3.7 22.6 1.0
N23 A:UOE408 3.9 19.9 0.9
N14 A:UOE408 4.0 20.6 0.9
CD1 A:LEU156 4.0 22.6 1.0
CG A:GLN105 4.1 20.7 1.0
CB A:ALA52 4.3 28.4 1.0
CG1 A:ILE84 4.3 20.0 1.0
C10 A:UOE408 4.3 20.6 0.9
NE2 A:GLN105 4.3 23.6 1.0
C15 A:UOE408 4.4 20.5 0.9
C7 A:UOE408 4.4 20.9 0.9
O A:ASP106 4.4 26.6 1.0
CD1 A:ILE84 4.5 21.4 1.0
H55 A:UOE408 4.8 21.0 0.9
O A:HOH585 4.9 22.5 1.0
CA A:GLN105 5.0 25.0 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: Sun Jul 13 04:34:28 2025

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