Fluorine in PDB 4fa2: Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063

All present enzymatic activity of Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063:
2.7.11.24;

The structure of Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063, PDB code: 4fa2 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)	29.81 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.113, 74.133, 77.770, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.5

The binding sites of Fluorine atom in the Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063 (pdb code 4fa2). 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 Mitogen-Activated Kinase in Complex with SB239063, PDB code: 4fa2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063


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 Mitogen-Activated Kinase in Complex with SB239063 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:37.6 occ:1.00 F19 A:GG5401 0.0 37.6 1.0 C16 A:GG5401 1.3 39.9 1.0 C15 A:GG5401 2.4 36.3 1.0 C17 A:GG5401 2.4 34.6 1.0 CD1 A:ILE259 3.2 49.0 1.0 CG A:PRO242 3.4 36.3 1.0 CD1 A:LEU195 3.6 41.8 1.0 C18 A:GG5401 3.6 34.5 1.0 C14 A:GG5401 3.6 35.8 1.0 CG1 A:ILE259 3.7 46.9 1.0 CD2 A:LEU236 3.9 28.8 1.0 CD A:PRO242 4.0 35.6 1.0 C13 A:GG5401 4.1 34.1 1.0 CD1 A:LEU232 4.2 35.2 1.0 CG2 A:ILE259 4.2 45.2 1.0 CD1 A:LEU236 4.3 33.4 1.0 CD2 A:LEU291 4.4 36.3 1.0 CD2 A:LEU232 4.5 41.1 1.0 CB A:ILE259 4.6 45.7 1.0 CG A:LEU236 4.6 31.4 1.0 CB A:PRO242 4.7 35.0 1.0 CG A:LEU232 4.7 37.7 1.0 CG A:LEU291 4.8 36.6 1.0 CG A:LEU195 4.8 41.0 1.0 CD1 A:LEU291 4.9 35.3 1.0

Fluorine binding site 2 out of 2 in the Human P38 Alpha Mitogen-Activated Kinase in Complex with SB239063


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 Mitogen-Activated Kinase in Complex with SB239063 within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:24.6 occ:1.00 F8 A:SB0402 0.0 24.6 1.0 C2 A:SB0402 1.4 20.8 1.0 C1 A:SB0402 2.4 21.9 1.0 C3 A:SB0402 2.4 23.8 1.0 CB A:LEU104 3.2 21.2 1.0 C A:LEU104 3.3 22.9 1.0 N A:VAL105 3.4 22.9 1.0 O A:LEU104 3.5 22.6 1.0 C A:VAL105 3.5 24.1 1.0 C6 A:SB0402 3.6 23.4 1.0 C4 A:SB0402 3.7 22.6 1.0 N A:THR106 3.7 25.1 1.0 CD2 A:LEU86 3.7 29.4 1.0 CB A:THR106 3.8 24.4 1.0 CA A:VAL105 3.8 23.8 1.0 O A:VAL105 3.8 25.3 1.0 CA A:LEU104 3.9 21.8 1.0 CG2 A:THR106 4.0 23.5 1.0 C5 A:SB0402 4.1 23.7 1.0 CA A:THR106 4.3 24.9 1.0 CD1 A:LEU75 4.5 28.8 1.0 CG A:LEU104 4.5 22.2 1.0 O A:ALA51 4.6 25.1 1.0 CD1 A:LEU104 4.7 27.5 1.0 O A:GLY85 4.8 26.7 1.0 CB A:LYS53 4.8 25.6 1.0 OG1 A:THR106 4.9 24.3 1.0 CG2 A:ILE84 5.0 28.0 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