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Fluorine 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:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was determined in the Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2, PDB code: 7nr5:

Fluorine binding site 1 out of 1 in 7nr5

Go back to Fluorine Binding Sites List in 7nr5
Fluorine 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 Fluorine with other atoms in the F 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:F405

b:27.3
occ:1.00
 F6 A:UOH405 0.0 27.3 1.0
C5 A:UOH405 1.4 27.4 1.0
C4 A:UOH405 2.3 27.5 1.0
C7 A:UOH405 2.4 26.4 1.0
H47 A:UOH405 2.5 27.6 1.0
H48 A:UOH405 2.5 26.4 1.0
OG1 A:THR68 3.0 23.5 1.0
O A:TYR64 3.1 24.3 1.0
CB A:TYR64 3.3 32.3 1.0
CA A:TYR64 3.5 30.1 1.0
CG2 A:ILE56 3.5 27.8 1.0
C A:TYR64 3.6 26.8 1.0
C3 A:UOH405 3.6 28.3 1.0
C8 A:UOH405 3.6 26.7 1.0
CB A:PRO58 3.8 28.3 1.0
CG A:TYR64 3.8 35.5 1.0
C9 A:UOH405 4.1 27.3 1.0
CD2 A:TYR64 4.1 37.8 1.0
CB A:THR68 4.4 21.1 1.0
N A:THR68 4.5 22.7 1.0
CB A:ARG67 4.6 24.5 1.0
CA A:PRO58 4.6 27.0 1.0
CD1 A:TYR64 4.6 37.1 1.0
O A:TYR36 4.7 33.3 1.0
H44 A:UOH405 4.7 31.4 1.0
CG A:PRO58 4.8 29.1 1.0
O2 A:UOH405 4.8 30.3 1.0
N A:CYS65 4.8 25.8 1.0
H46 A:UOH405 4.8 31.3 1.0
CA A:THR68 4.9 21.3 1.0
C10 A:UOH405 4.9 25.0 1.0
H51 A:UOH405 4.9 25.1 1.0
N A:TYR64 4.9 30.6 1.0
CB A:ILE56 4.9 27.2 1.0
H42 A:UOH405 4.9 25.0 1.0
O A:HOH503 5.0 38.3 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: Fri Aug 2 10:12:15 2024

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