Fluorine in PDB 4f9y: Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor

All present enzymatic activity of Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor:
2.7.11.24;

The structure of Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor, PDB code: 4f9y was solved by V.L.Grum-Tokars, G.Minasov, W.F.Anderson, D.M.Watterson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.76 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.529, 74.834, 78.270, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20

The binding sites of Fluorine atom in the Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor (pdb code 4f9y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor, PDB code: 4f9y:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:31.0 occ:1.00 F19 A:GG5401 0.0 31.0 1.0 C16 A:GG5401 1.3 31.4 1.0 C15 A:GG5401 2.3 27.1 1.0 C17 A:GG5401 2.4 26.1 1.0 CG A:PRO242 3.4 27.4 1.0 CD1 A:LEU195 3.6 30.0 1.0 C14 A:GG5401 3.6 26.1 1.0 C18 A:GG5401 3.6 26.2 1.0 CD1 A:ILE259 3.6 32.9 0.4 CD1 A:ILE259 3.8 33.4 0.6 CD2 A:LEU236 3.9 30.0 1.0 CD A:PRO242 4.0 28.4 1.0 CG1 A:ILE259 4.0 33.8 0.4 CG1 A:ILE259 4.0 35.2 0.6 C13 A:GG5401 4.1 24.6 1.0 CD1 A:LEU232 4.2 30.4 1.0 CG2 A:ILE259 4.2 33.8 0.4 CD1 A:LEU236 4.3 31.5 1.0 CD2 A:LEU232 4.6 32.5 1.0 CG A:LEU236 4.7 30.0 1.0 CG2 A:ILE259 4.7 33.6 0.6 CB A:PRO242 4.7 28.2 1.0 CD2 A:LEU291 4.8 30.6 1.0 CB A:ILE259 4.8 33.6 0.4 CG A:LEU195 4.8 31.1 1.0 CG A:LEU232 4.9 28.9 1.0

Fluorine binding site 2 out of 2 in the Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38 Alpha Mapk in Complex with A Novel and Selective Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:42.1 occ:1.00 F19 A:GG5402 0.0 42.1 1.0 C16 A:GG5402 1.4 40.0 1.0 C15 A:GG5402 2.4 37.1 1.0 C17 A:GG5402 2.4 37.6 1.0 CD1 A:ILE229 3.2 34.5 0.5 O A:HIS228 3.3 29.3 1.0 CA A:ILE229 3.6 32.0 0.5 CA A:ILE229 3.7 31.1 0.5 C14 A:GG5402 3.7 35.7 1.0 C18 A:GG5402 3.7 36.2 1.0 CD2 A:LEU232 3.7 32.5 1.0 C A:HIS228 3.7 30.8 1.0 CB A:LEU232 3.8 28.1 1.0 N A:ILE229 3.9 31.7 0.5 O A:MET194 3.9 30.6 1.0 N A:ILE229 3.9 31.2 0.5 C13 A:GG5402 4.2 38.8 1.0 CG1 A:ILE229 4.2 32.8 0.5 CB A:MET194 4.3 29.1 1.0 C A:MET194 4.3 29.0 1.0 CG1 A:ILE229 4.3 35.7 0.5 CG A:LEU232 4.4 28.9 1.0 CB A:ILE229 4.4 33.9 0.5 CB A:HIS228 4.5 31.6 1.0 CB A:ILE229 4.6 32.5 0.5 C A:ILE229 4.6 31.5 0.5 C A:ILE229 4.6 31.0 0.5 O A:ILE229 4.7 30.7 0.5 O A:ILE229 4.7 31.2 0.5 CD2 A:LEU195 4.7 30.0 1.0 CG2 A:ILE229 4.7 35.9 0.5 CA A:HIS228 4.8 31.1 1.0 N A:LEU195 4.8 27.9 1.0 CA A:MET194 4.9 28.4 1.0

D.M.Watterson, V.L.Grum-Tokars, S.M.Roy, J.P.Schavocky, B.D.Bradaric, A.D.Bachstetter, B.Xing, E.Dimayuga, F.Saeed, H.Zhang, A.Staniszewski, J.C.Pelletier, G.Minasov, W.F.Anderson, O.Arancio, L.J.Van Eldik. Development of Novel in Vivo Chemical Probes to Address Cns Protein Kinase Involvement in Synaptic Dysfunction. Plos One V. 8 66226 2013.
ISSN: ESSN 1932-6203
PubMed: 23840427
DOI: 10.1371/JOURNAL.PONE.0066226