Fluorine in PDB 8x3m: Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2

All present enzymatic activity of Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2:
2.7.11.24;

The structure of Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2, PDB code: 8x3m was solved by S.Hasegawa, T.Kinoshita, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.75 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.366, 85.5, 125.669, 90, 90, 90
R / Rfree (%)	18.1 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2 (pdb code 8x3m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2, PDB code: 8x3m:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:107.0 occ:0.50 F21 A:B8Z401 0.0 107.0 0.5 C20 A:B8Z401 1.3 107.7 0.5 C22 A:B8Z401 2.4 105.2 0.5 C19 A:B8Z401 2.4 105.9 0.5 H6 A:B8Z401 2.6 126.2 0.5 H5 A:B8Z401 2.6 127.1 0.5 C23 A:B8Z401 3.6 107.5 0.5 C18 A:B8Z401 3.6 103.9 0.5 O A:HOH667 3.8 80.9 1.0 C17 A:B8Z401 4.1 113.0 0.5 H11 A:B8Z401 4.5 129.1 0.5 H4 A:B8Z401 4.5 124.8 0.5 OD1 A:ASP161 4.5 89.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of P38ALPHA with An Allosteric Inhibitor 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:101.4 occ:0.50 F21 A:B8Z401 0.0 101.4 0.5 C20 A:B8Z401 1.3 98.8 0.5 C22 A:B8Z401 2.4 101.9 0.5 C19 A:B8Z401 2.4 104.2 0.5 H6 A:B8Z401 2.6 122.4 0.5 H5 A:B8Z401 2.6 125.1 0.5 C23 A:B8Z401 3.6 106.8 0.5 C18 A:B8Z401 3.6 109.5 0.5 C17 A:B8Z401 4.1 108.5 0.5 H11 A:B8Z401 4.5 128.2 0.5 H4 A:B8Z401 4.5 131.5 0.5

S.Hasegawa, Y.Mayu, N.Haruna, S.Hajime, S.Masaki, T.Kinoshita. Distinct Binding Modes of A Benzothiazole Derivative Provide the Structural Basis For Gaining ERK2 or P38ALPHA Selectivity To Be Published.