Fluorine in PDB 3kf7: Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound

All present enzymatic activity of Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound:
2.7.11.24;

The structure of Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound, PDB code: 3kf7 was solved by H.-S.Shieh, J.M.Williams, R.A.Stegeman, L.Xing, K.D.Jerome, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.81 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.068, 74.329, 77.617, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 27.4

The binding sites of Fluorine atom in the Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound (pdb code 3kf7). 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 Human P38ALPHA Complexed with A Triazolopyrimidine Compound, PDB code: 3kf7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound


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 Human P38ALPHA Complexed with A Triazolopyrimidine Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:35.4 occ:1.00 F18 A:L9G401 0.0 35.4 1.0 C13 A:L9G401 1.3 32.2 1.0 C14 A:L9G401 2.3 32.2 1.0 C12 A:L9G401 2.4 33.5 1.0 C11 A:L9G401 2.8 32.6 1.0 CB A:ALA51 3.2 24.1 1.0 C A:ALA51 3.4 23.2 1.0 N A:LYS53 3.5 22.9 1.0 O A:ALA51 3.5 23.1 1.0 CG1 A:VAL38 3.5 29.9 1.0 C A:VAL52 3.5 22.9 1.0 C15 A:L9G401 3.6 32.1 1.0 N A:VAL52 3.6 22.9 1.0 C17 A:L9G401 3.6 32.3 1.0 CB A:LYS53 3.6 23.1 1.0 CA A:ALA51 3.9 23.7 1.0 C5 A:L9G401 3.9 30.8 1.0 C10 A:L9G401 3.9 34.2 1.0 O A:VAL52 4.0 22.7 1.0 CA A:VAL52 4.0 22.9 1.0 CA A:LYS53 4.0 23.3 1.0 C6 A:L9G401 4.0 32.3 1.0 C16 A:L9G401 4.1 34.2 1.0 CG2 A:VAL38 4.2 30.3 1.0 CB A:VAL38 4.4 30.5 1.0 C4 A:L9G401 4.6 33.3 1.0 F19 A:L9G401 4.6 36.1 1.0 CG2 A:THR106 4.7 23.2 1.0 O A:LEU104 4.7 21.3 1.0 C1 A:L9G401 4.7 33.2 1.0 CG A:LYS53 4.8 24.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human P38ALPHA Complexed with A Triazolopyrimidine Compound


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 Human P38ALPHA Complexed with A Triazolopyrimidine Compound within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.1 occ:1.00 F19 A:L9G401 0.0 36.1 1.0 C15 A:L9G401 1.3 32.1 1.0 C14 A:L9G401 2.3 32.2 1.0 C16 A:L9G401 2.4 34.2 1.0 N A:VAL105 3.4 20.6 1.0 CB A:LEU104 3.4 21.4 1.0 C A:LEU104 3.4 21.3 1.0 C A:VAL105 3.4 20.2 1.0 C13 A:L9G401 3.6 32.2 1.0 CB A:THR106 3.6 21.5 1.0 C17 A:L9G401 3.6 32.3 1.0 O A:LEU104 3.6 21.3 1.0 N A:THR106 3.6 20.9 1.0 CA A:VAL105 3.6 20.1 1.0 CD2 A:LEU86 3.7 27.6 1.0 CG2 A:THR106 3.7 23.2 1.0 O A:VAL105 3.7 20.1 1.0 CA A:LEU104 4.0 21.0 1.0 C12 A:L9G401 4.1 33.5 1.0 CA A:THR106 4.2 21.4 1.0 CD1 A:LEU75 4.3 26.9 1.0 O A:ALA51 4.4 23.1 1.0 F18 A:L9G401 4.6 35.4 1.0 CG A:LEU104 4.7 21.9 1.0 O A:GLY85 4.7 29.4 1.0 OG1 A:THR106 4.7 21.9 1.0 CD1 A:LEU104 4.8 23.0 1.0 CD1 A:ILE84 4.9 34.0 1.0

K.D.Jerome, P.V.Rucker, L.Xing, H.S.Shieh, J.E.Baldus, S.R.Selness, M.A.Letavic, J.F.Braganza, K.F.Mcclure. Continued Exploration of the Triazolopyridine Scaffold As A Platform For P38 Map Kinase Inhibition. Bioorg.Med.Chem.Lett. V. 20 469 2010.
ISSN: ISSN 0960-894X
PubMed: 19969459
DOI: 10.1016/J.BMCL.2009.11.114