Fluorine in PDB 1ove: The Structure of P38 Alpha in Complex with A Dihydroquinolinone

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

The structure of The Structure of P38 Alpha in Complex with A Dihydroquinolinone, PDB code: 1ove 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)	25.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.009, 87.100, 122.613, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23.3

The structure of The Structure of P38 Alpha in Complex with A Dihydroquinolinone 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 Dihydroquinolinone (pdb code 1ove). 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 Dihydroquinolinone, PDB code: 1ove:
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 Dihydroquinolinone


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 Dihydroquinolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.1 occ:1.00 F1 A:358401 0.0 30.1 1.0 C19 A:358401 1.3 30.6 1.0 C20 A:358401 2.4 29.6 1.0 C18 A:358401 2.4 29.6 1.0 CB A:LEU104 3.1 20.1 1.0 CD1 A:LEU75 3.4 20.4 1.0 C21 A:358401 3.6 30.7 1.0 C17 A:358401 3.7 30.4 1.0 CD1 A:LEU104 3.9 22.0 1.0 CG A:LEU104 4.0 22.0 1.0 O A:LEU104 4.1 21.7 1.0 C A:LEU104 4.1 21.2 1.0 CD2 A:LEU86 4.1 26.1 1.0 C16 A:358401 4.2 31.2 1.0 CA A:LEU104 4.2 20.6 1.0 CD2 A:LEU75 4.3 21.3 1.0 CG A:LEU75 4.4 20.1 1.0 CG2 A:THR106 4.5 21.3 1.0 CE A:LYS53 4.6 28.5 1.0 CD2 A:LEU104 4.6 21.2 1.0 CB A:THR106 4.6 23.4 1.0 F2 A:358401 4.7 28.9 1.0 CB A:LYS53 4.7 24.9 1.0 N A:VAL105 4.7 19.4 1.0 OE2 A:GLU71 4.9 27.3 1.0

Fluorine binding site 2 out of 2 in the The Structure of P38 Alpha in Complex with A Dihydroquinolinone


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 Dihydroquinolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:28.9 occ:1.00 F2 A:358401 0.0 28.9 1.0 C21 A:358401 1.4 30.7 1.0 C20 A:358401 2.3 29.6 1.0 C16 A:358401 2.5 31.2 1.0 C15 A:358401 2.9 32.2 1.0 C9 A:358401 3.3 31.2 1.0 C10 A:358401 3.3 32.7 1.0 CB A:ALA51 3.4 20.1 1.0 CG1 A:VAL38 3.6 30.5 1.0 C19 A:358401 3.6 30.6 1.0 C17 A:358401 3.8 30.4 1.0 C14 A:358401 3.9 33.3 1.0 CB A:LYS53 3.9 24.9 1.0 C A:ALA51 4.0 22.3 1.0 O A:ALA51 4.1 22.7 1.0 CG2 A:THR106 4.1 21.3 1.0 CG2 A:VAL38 4.2 32.0 1.0 C18 A:358401 4.2 29.6 1.0 N A:LYS53 4.2 24.7 1.0 N A:VAL52 4.3 21.9 1.0 CA A:ALA51 4.3 22.5 1.0 C A:VAL52 4.4 24.4 1.0 C11 A:358401 4.4 33.4 1.0 CB A:VAL38 4.5 32.3 1.0 CA A:LYS53 4.5 24.3 1.0 F1 A:358401 4.7 30.1 1.0 CA A:VAL52 4.7 22.8 1.0 O A:VAL52 4.8 24.1 1.0 C8 A:358401 4.9 32.2 1.0 O A:LEU104 4.9 21.7 1.0 C13 A:358401 4.9 35.6 1.0 CG A:LYS53 5.0 26.7 1.0 CE A:LYS53 5.0 28.5 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