Fluorine in PDB 1ouk: The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor

All present enzymatic activity of The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor:
2.7.1.37;

The structure of The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor, PDB code: 1ouk was solved by C.E.Fitzgerald, S.B.Patel, J.W.Becker, P.M.Cameron, D.Zaller, V.B.Pikounis, S.J.O'keefe, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.702, 88.038, 126.047, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.4

The binding sites of Fluorine atom in the The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor (pdb code 1ouk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor, PDB code: 1ouk:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:45.0 occ:1.00 F45 A:084501 0.0 45.0 1.0 C44 A:084501 1.3 46.7 1.0 F46 A:084501 2.1 48.0 1.0 F47 A:084501 2.1 48.2 1.0 C29 A:084501 2.3 46.5 1.0 C28 A:084501 3.1 45.6 1.0 C30 A:084501 3.3 47.4 1.0 CE A:LYS53 3.5 48.3 1.0 CD1 A:LEU75 3.5 23.6 1.0 OE2 A:GLU71 3.5 38.1 1.0 NZ A:LYS53 3.8 47.0 1.0 O A:HOH711 3.9 32.4 1.0 CD1 A:LEU104 4.0 26.2 1.0 CB A:LEU104 4.2 29.7 1.0 O A:HOH672 4.2 37.0 1.0 CD A:LYS53 4.3 47.6 1.0 CD2 A:LEU75 4.4 20.7 1.0 C11 A:084501 4.4 45.8 1.0 CD A:GLU71 4.4 38.0 1.0 CG A:LEU75 4.5 22.9 1.0 C31 A:084501 4.5 46.2 1.0 CB A:LYS53 4.6 43.7 1.0 CG A:LEU104 4.7 28.9 1.0 C32 A:084501 4.9 46.0 1.0 CG A:LYS53 5.0 43.9 1.0

Fluorine binding site 2 out of 3 in the The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.0 occ:1.00 F46 A:084501 0.0 48.0 1.0 C44 A:084501 1.3 46.7 1.0 F47 A:084501 2.1 48.2 1.0 F45 A:084501 2.1 45.0 1.0 C29 A:084501 2.3 46.5 1.0 C30 A:084501 2.7 47.4 1.0 CB A:LEU104 3.5 29.7 1.0 C28 A:084501 3.6 45.6 1.0 CD1 A:LEU75 3.7 23.6 1.0 C31 A:084501 4.2 46.2 1.0 CD1 A:LEU86 4.2 31.8 1.0 C A:LEU104 4.3 29.3 1.0 O A:LEU104 4.3 28.7 1.0 CD2 A:LEU75 4.3 20.7 1.0 CB A:THR106 4.4 32.6 1.0 CG2 A:THR106 4.4 32.0 1.0 CA A:LEU104 4.5 29.4 1.0 CG A:LEU104 4.5 28.9 1.0 CD1 A:LEU104 4.5 26.2 1.0 N A:VAL105 4.6 29.8 1.0 CG A:LEU75 4.6 22.9 1.0 O A:VAL105 4.8 34.8 1.0 C A:VAL105 4.8 33.1 1.0 C11 A:084501 4.8 45.8 1.0 CD2 A:LEU104 4.9 27.8 1.0 C32 A:084501 5.0 46.0 1.0 N A:THR106 5.0 32.2 1.0

Fluorine binding site 3 out of 3 in the The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Structure of P38 Alpha in Complex with A Pyridinylimidazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:48.2 occ:1.00 F47 A:084501 0.0 48.2 1.0 C44 A:084501 1.3 46.7 1.0 F46 A:084501 2.1 48.0 1.0 F45 A:084501 2.1 45.0 1.0 C29 A:084501 2.4 46.5 1.0 C28 A:084501 2.9 45.6 1.0 O A:HOH711 3.1 32.4 1.0 CG1 A:ILE84 3.6 32.4 1.0 CD2 A:LEU75 3.6 20.7 1.0 C30 A:084501 3.6 47.4 1.0 CD1 A:LEU75 4.0 23.6 1.0 C11 A:084501 4.3 45.8 1.0 CG2 A:ILE84 4.4 30.9 1.0 O A:HOH672 4.4 37.0 1.0 CG A:LEU75 4.4 22.9 1.0 CD1 A:ILE84 4.5 37.0 1.0 CB A:ILE84 4.6 33.1 1.0 CG2 A:THR106 4.7 32.0 1.0 C31 A:084501 4.8 46.2 1.0 CB A:THR106 4.8 32.6 1.0 OE2 A:GLU71 4.9 38.1 1.0

C.E.Fitzgerald, S.B.Patel, J.W.Becker, P.M.Cameron, D.Zaller, V.B.Pikounis, S.J.O'keefe, G.Scapin. Structural Basis For P38ALPHA Map Kinase Quinazolinone and Pyridol-Pyrimidine Inhibitor Specificity Nat.Struct.Biol. V. 10 764 2003.
ISSN: ISSN 1072-8368
PubMed: 12897767
DOI: 10.1038/NSB949