Fluorine in PDB 2gfs: P38 Kinase Crystal Structure in Complex with RO3201195

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with RO3201195:
2.7.1.37;

The structure of P38 Kinase Crystal Structure in Complex with RO3201195, PDB code: 2gfs was solved by S.F.Harris, J.Bertrand, A.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.292, 86.480, 124.055, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 23.9

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with RO3201195 (pdb code 2gfs). 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 P38 Kinase Crystal Structure in Complex with RO3201195, PDB code: 2gfs:

Fluorine binding site 1 out of 1 in the P38 Kinase Crystal Structure in Complex with RO3201195


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Kinase Crystal Structure in Complex with RO3201195 within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:34.2 occ:1.00 F11 A:PQB361 0.0 34.2 1.0 C10 A:PQB361 1.4 35.2 1.0 C12 A:PQB361 2.4 34.8 1.0 C9 A:PQB361 2.4 34.9 1.0 CD1 A:LEU75 3.2 22.1 1.0 CB A:LEU104 3.2 21.9 1.0 CD1 A:LEU104 3.4 22.2 1.0 C8 A:PQB361 3.7 34.7 1.0 C13 A:PQB361 3.7 34.9 1.0 CD A:LYS53 3.8 29.9 1.0 CG2 A:THR106 3.8 25.1 1.0 CG A:LEU104 3.9 21.7 1.0 OE2 A:GLU71 4.0 27.2 1.0 C7 A:PQB361 4.2 35.9 1.0 CB A:LYS53 4.3 28.7 1.0 O A:LEU104 4.5 22.3 1.0 CA A:LEU104 4.5 22.1 1.0 C A:LEU104 4.5 22.3 1.0 CG A:LEU75 4.5 20.5 1.0 NZ A:LYS53 4.5 31.5 1.0 CG A:LYS53 4.7 29.4 1.0 O A:HOH440 4.8 38.0 1.0 CD2 A:LEU75 4.8 22.4 1.0 CE A:LYS53 4.8 30.8 1.0 CD1 A:LEU86 4.8 23.7 1.0 CD2 A:LEU104 4.8 22.2 1.0 CD A:GLU71 5.0 22.6 1.0

D.M.Goldstein, T.A.Alfredson, J.Bertrand, M.F.Browner, K.Clifford, S.Dalrymple, J.Dunn, J.Freire-Moare, S.F.Harris, S.S.Labadie, J.La Fargue, J.M.Lapierre, S.Larrabee, F.Li, E.Papp, D.Mcweeney, C.Ramesha, R.Roberts, D.Rotstein, B.San Pablo, E.Sjogren, O.Y.So, F.X.Talamas, W.Tao, A.Trejo, A.Villasenor, M.Welch, T.Welch, P.Weller, P.E.Whiteley, K.Young, S.Zipfel. Discovery of S-[5-Amino-1-(4-Fluorophenyl)-1H-Pyrazol-4-Yl]-[3-(2, 3-Dihydroxypropoxy)Phenyl]-Methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of P38 Map Kinase J.Med.Chem. V. 49 1562 2006.
ISSN: ISSN 0022-2623
PubMed: 16509574
DOI: 10.1021/JM050736C