Fluorine in PDB 1ouy: The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor

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

The structure of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor, PDB code: 1ouy 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)	15.00 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.630, 86.764, 126.398, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.6

The structure of The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

Fluorine binding site 1 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine 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 Dihydropyrido-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:37.3 occ:1.00 F1 A:094501 0.0 37.3 1.0 C1 A:094501 1.3 38.3 1.0 C2 A:094501 2.4 39.1 1.0 C24 A:094501 2.4 37.2 1.0 CB A:LEU104 3.2 25.8 1.0 N A:VAL105 3.3 26.7 1.0 C A:LEU104 3.4 28.6 1.0 C A:VAL105 3.4 29.9 1.0 CD1 A:LEU86 3.6 25.1 1.0 CB A:THR106 3.6 30.5 1.0 C23 A:094501 3.6 39.5 1.0 N A:THR106 3.6 29.8 1.0 C3 A:094501 3.6 40.3 1.0 O A:VAL105 3.6 30.3 1.0 O A:LEU104 3.7 28.9 1.0 CA A:VAL105 3.8 28.8 1.0 CG2 A:THR106 3.9 24.3 1.0 CA A:LEU104 3.9 27.2 1.0 C4 A:094501 4.1 41.5 1.0 CA A:THR106 4.2 30.9 1.0 CG A:LEU104 4.5 24.9 1.0 CD1 A:LEU75 4.6 30.6 1.0 O A:ALA51 4.7 34.0 1.0 CD1 A:ILE84 4.7 39.9 1.0 CD1 A:LEU104 4.7 24.4 1.0 F2 A:094501 4.7 40.3 1.0 OG1 A:THR106 4.8 26.1 1.0 CD2 A:LEU104 5.0 24.9 1.0

Fluorine binding site 2 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydropyrido-Pyrimidine 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 Dihydropyrido-Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:40.3 occ:1.00 F2 A:094501 0.0 40.3 1.0 C23 A:094501 1.3 39.5 1.0 C24 A:094501 2.4 37.2 1.0 C4 A:094501 2.4 41.5 1.0 S1 A:094501 3.1 42.9 1.0 N3 A:094501 3.2 44.7 1.0 C5 A:094501 3.2 44.9 1.0 CG1 A:VAL38 3.5 42.1 1.0 CB A:LYS53 3.6 36.1 1.0 C1 A:094501 3.6 38.3 1.0 C3 A:094501 3.7 40.3 1.0 CB A:ALA51 3.7 32.0 1.0 O A:ALA51 3.7 34.0 1.0 C A:ALA51 3.8 33.0 1.0 N A:LYS53 3.9 32.9 1.0 C A:VAL52 3.9 32.7 1.0 C11 A:094501 4.0 43.9 1.0 CG2 A:VAL38 4.1 42.9 1.0 N A:VAL52 4.1 31.9 1.0 C2 A:094501 4.2 39.1 1.0 O A:VAL52 4.2 35.1 1.0 CA A:LYS53 4.2 32.9 1.0 C6 A:094501 4.2 48.1 1.0 CA A:ALA51 4.4 32.4 1.0 CA A:VAL52 4.4 31.3 1.0 CB A:VAL38 4.4 43.7 1.0 CG2 A:THR106 4.5 24.3 1.0 C10 A:094501 4.7 43.3 1.0 CG A:LYS53 4.7 38.8 1.0 F1 A:094501 4.7 37.3 1.0 O A:LEU104 4.8 28.9 1.0 CD A:LYS53 4.8 41.4 1.0 C8 A:094501 4.9 43.9 1.0 C7 A:094501 5.0 46.1 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