Fluorine in PDB 3gc7: The Structure of P38ALPHA in Complex with A Dihydroquinazolinone

All present enzymatic activity of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone:
2.7.11.24;

The structure of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone, PDB code: 3gc7 was solved by G.Scapin, S.B.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.864, 88.021, 121.767, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 20.8

The structure of The Structure of P38ALPHA in Complex with A Dihydroquinazolinone also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone (pdb code 3gc7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone, PDB code: 3gc7:

Fluorine binding site 1 out of 1 in the The Structure of P38ALPHA in Complex with A Dihydroquinazolinone


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 P38ALPHA in Complex with A Dihydroquinazolinone within 5.0Å range: probe atom residue distance (Å) B Occ A:F361 b:20.6 occ:1.00 F27 A:B45361 0.0 20.6 1.0 C23 A:B45361 1.3 21.0 1.0 C24 A:B45361 2.3 19.6 1.0 C22 A:B45361 2.4 20.6 1.0 CB A:LEU104 3.4 12.5 1.0 CD1 A:LEU75 3.4 13.8 1.0 C25 A:B45361 3.6 20.1 1.0 C21 A:B45361 3.6 20.5 1.0 CD2 A:LEU86 4.0 17.8 1.0 CD1 A:LEU104 4.1 15.2 1.0 C20 A:B45361 4.1 19.2 1.0 O A:LEU104 4.1 12.9 1.0 C A:LEU104 4.2 12.5 1.0 CD2 A:LEU75 4.3 15.4 1.0 CG2 A:THR106 4.3 12.6 1.0 CG A:LEU104 4.3 13.0 1.0 CB A:THR106 4.3 12.6 1.0 CA A:LEU104 4.4 12.3 1.0 CG A:LEU75 4.4 13.7 1.0 N A:VAL105 4.6 12.0 1.0 CE A:LYS53 4.8 24.6 1.0 CG2 A:ILE84 4.8 16.2 1.0 C A:VAL105 4.8 11.8 1.0 N A:THR106 4.9 12.1 1.0 O A:VAL105 5.0 11.6 1.0 CL26 A:B45361 5.0 22.6 1.0 CD2 A:LEU104 5.0 13.8 1.0 CB A:LYS53 5.0 17.4 1.0

S.B.Patel, P.M.Cameron, S.J.O'keefe, B.Frantz-Wattley, J.Thompson, E.A.O'neill, T.Tennis, L.Liu, J.W.Becker, G.Scapin. The Three-Dimensional Structure of Map Kinase P38BETA: Different Features of the Atp-Binding Site in P38BETA Compared with P38ALPHA. Acta Crystallogr.,Sect.D V. 65 777 2009.
ISSN: ISSN 0907-4449
PubMed: 19622861
DOI: 10.1107/S090744490901600X