Fluorine in PDB 4f9w: Human P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor

All present enzymatic activity of Human P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor:
2.7.11.24;

The structure of Human P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor, PDB code: 4f9w 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)	29.80 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.671, 74.311, 77.270, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.6

The structure of Human P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Human P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor (pdb code 4f9w). 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 P38ALPHA Mapk in Complex with A Novel and Selective Small Molecule Inhibitor, PDB code: 4f9w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38ALPHA 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 P38ALPHA 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:36.2 occ:1.00 F19 A:GG5401 0.0 36.2 1.0 C16 A:GG5401 1.3 34.6 1.0 C17 A:GG5401 2.3 30.9 1.0 C15 A:GG5401 2.4 30.6 1.0 CD1 A:ILE259 3.5 46.0 1.0 CG A:PRO242 3.5 40.6 1.0 C18 A:GG5401 3.6 30.2 1.0 C14 A:GG5401 3.6 32.1 1.0 CD1 A:LEU195 3.6 37.9 1.0 CG1 A:ILE259 3.9 47.9 1.0 CD A:PRO242 4.0 39.4 1.0 CD2 A:LEU236 4.0 30.9 1.0 C13 A:GG5401 4.1 28.0 1.0 CD1 A:LEU236 4.2 33.8 1.0 CD1 A:LEU232 4.3 36.3 1.0 CG2 A:ILE259 4.4 45.6 1.0 CD2 A:LEU291 4.5 40.9 1.0 CD2 A:LEU232 4.6 37.0 1.0 CG A:LEU236 4.7 32.5 1.0 CB A:PRO242 4.7 39.1 1.0 CB A:ILE259 4.8 47.3 1.0 CG A:LEU232 4.9 35.4 1.0 CG A:LEU195 4.9 38.3 1.0 CG A:LEU291 5.0 38.3 1.0

Fluorine binding site 2 out of 2 in the Human P38ALPHA 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 P38ALPHA 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:85.9 occ:1.00 F19 A:GG5402 0.0 85.9 1.0 C16 A:GG5402 1.3 67.0 1.0 C17 A:GG5402 2.4 66.6 1.0 C15 A:GG5402 2.4 59.3 1.0 C18 A:GG5402 3.6 65.1 1.0 C14 A:GG5402 3.7 54.8 1.0 CE1 A:TYR258 4.0 55.1 1.0 CD1 A:TYR258 4.2 54.4 1.0 C13 A:GG5402 4.2 59.0 1.0 O A:HOH623 4.8 63.3 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