Fluorine in PDB 7auv: The Structure of ERK2 in Complex with Dual Inhibitor ASTX029

All present enzymatic activity of The Structure of ERK2 in Complex with Dual Inhibitor ASTX029:
2.7.11.24;

The structure of The Structure of ERK2 in Complex with Dual Inhibitor ASTX029, PDB code: 7auv 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)	30.16 / 1.76
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.001, 71.049, 60.92, 90, 110.5, 90
R / Rfree (%)	16.7 / 22.9

The structure of The Structure of ERK2 in Complex with Dual Inhibitor ASTX029 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the The Structure of ERK2 in Complex with Dual Inhibitor ASTX029 (pdb code 7auv). 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 The Structure of ERK2 in Complex with Dual Inhibitor ASTX029, PDB code: 7auv:

Fluorine binding site 1 out of 1 in the The Structure of ERK2 in Complex with Dual Inhibitor ASTX029


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of ERK2 in Complex with Dual Inhibitor ASTX029 within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:24.9 occ:1.00 F6 A:RYW405 0.0 24.9 1.0 C5 A:RYW405 1.4 26.9 1.0 C4 A:RYW405 2.4 23.2 1.0 C7 A:RYW405 2.4 21.1 1.0 H47 A:RYW405 2.5 23.2 1.0 H48 A:RYW405 2.6 21.0 1.0 OG1 A:THR68 3.0 17.4 1.0 O A:TYR64 3.1 23.1 1.0 CG2 A:ILE56 3.4 24.2 1.0 CB A:TYR64 3.5 25.5 1.0 CA A:TYR64 3.6 23.8 1.0 C3 A:RYW405 3.6 25.5 1.0 C8 A:RYW405 3.6 25.4 1.0 C A:TYR64 3.6 26.4 1.0 CB A:PRO58 3.7 23.7 1.0 CG A:TYR64 3.9 28.9 1.0 CD2 A:TYR64 4.0 31.6 1.0 C9 A:RYW405 4.1 25.2 1.0 O A:HOH539 4.3 35.3 1.0 CB A:THR68 4.3 19.9 1.0 N A:THR68 4.4 20.7 1.0 CA A:PRO58 4.5 22.6 1.0 CB A:ARG67 4.6 20.9 1.0 O A:TYR36 4.7 29.3 1.0 CA A:THR68 4.8 20.7 1.0 CD1 A:TYR64 4.8 31.9 1.0 CG A:PRO58 4.8 27.4 1.0 H51 A:RYW405 4.8 22.3 1.0 CB A:ILE56 4.8 27.6 1.0 O2 A:RYW405 4.8 28.7 1.0 N A:CYS65 4.8 24.6 1.0 C10 A:RYW405 4.9 22.9 1.0 H42 A:RYW405 4.9 22.9 1.0 H45 A:RYW405 4.9 33.2 1.0 H44 A:RYW405 5.0 33.2 1.0

J.M.Munck, V.Berdini, L.Bevan, J.L.Brothwood, J.Castro, A.Courtin, C.East, R.Ferraldeschi, T.D.Heightman, C.J.Hindley, J.Kucia-Tran, J.F.Lyons, V.Martins, S.Muench, C.W.Murray, D.Norton, M.O'reilly, M.Reader, D.C.Rees, S.J.Rich, C.J.Richardson, A.D.Shah, L.Stanczuk, N.T.Thompson, N.E.Wilsher, A.J.Woolford, N.G.Wallis. ASTX029, A Novel Dual-Mechanism Erk Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of Erk. Mol.Cancer Ther. 2021.
ISSN: ESSN 1538-8514
PubMed: 34330842
DOI: 10.1158/1535-7163.MCT-20-0909