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Chlorine in PDB 7nr3: 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: 7nr3 was solved by M.O'reilly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.06 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.835, 70.7, 60.354, 90, 109.4, 90
R / Rfree (%) 18.4 / 23.6

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 7nr3). 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: 7nr3:

Chlorine binding site 1 out of 1 in 7nr3

Go back to Chlorine Binding Sites List in 7nr3
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:Cl403

b:39.5
occ:1.00
 CL1 A:UO5403 0.0 39.5 1.0
C2 A:UO5403 1.7 38.7 1.0
H68 A:UO5403 2.4 41.1 1.0
OE1 A:GLN105 2.7 29.7 1.0
C3 A:UO5403 2.7 37.7 1.0
C14 A:UO5403 2.7 38.7 1.0
H39 A:UO5403 2.8 37.7 1.0
C38 A:UO5403 3.0 41.1 1.0
C15 A:UO5403 3.2 40.4 1.0
CD A:GLN105 3.4 29.9 1.0
CB A:GLN105 3.7 28.6 1.0
N4 A:UO5403 3.9 37.2 1.0
N13 A:UO5403 3.9 37.8 1.0
CG A:GLN105 4.1 27.0 1.0
CD1 A:LEU156 4.2 22.1 1.0
C37 A:UO5403 4.2 42.0 1.0
CB A:ALA52 4.2 37.7 1.0
NE2 A:GLN105 4.2 31.1 1.0
CG1 A:ILE84 4.3 21.3 1.0
C5 A:UO5403 4.4 37.8 1.0
C16 A:UO5403 4.5 41.4 1.0
CD A:LYS54 4.5 49.3 1.0
O A:ASP106 4.6 33.0 1.0
CD1 A:ILE84 4.7 23.0 1.0
CG A:LYS54 4.8 47.0 1.0
O36 A:UO5403 4.9 42.6 1.0
H50 A:UO5403 5.0 41.4 1.0
C35 A:UO5403 5.0 42.6 1.0
CE A:LYS54 5.0 49.9 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 04:33:54 2025

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