Fluorine in PDB 3gc9: The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor

All present enzymatic activity of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor:
2.7.11.24;

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9 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 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.184, 158.823, 60.874, 90.00, 91.59, 90.00
R / Rfree (%)	22.2 / 27.5

The structure of The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Chlorine	(Cl)	6 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor (pdb code 3gc9). 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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 3gc9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone 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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F365 b:33.4 occ:1.00 F27 A:B45365 0.0 33.4 1.0 C23 A:B45365 1.3 32.3 1.0 C24 A:B45365 2.3 31.6 1.0 C22 A:B45365 2.4 32.6 1.0 C25 A:B45365 3.6 31.9 1.0 CB A:LEU104 3.6 28.4 1.0 C21 A:B45365 3.6 31.5 1.0 CG2 A:THR106 3.6 34.1 1.0 CD1 A:LEU104 3.9 31.6 1.0 CD1 A:LEU75 3.9 32.8 1.0 CD2 A:LEU86 4.0 31.4 1.0 C20 A:B45365 4.1 29.9 1.0 CG A:LEU104 4.3 29.6 1.0 O A:HOH626 4.4 43.7 1.0 CD2 A:LEU75 4.6 34.4 1.0 CD A:LYS53 4.7 34.4 1.0 OG1 A:THR106 4.8 34.4 1.0 CA A:LEU104 4.8 28.4 1.0 CB A:THR106 4.9 33.3 1.0 C A:LEU104 4.9 28.8 1.0 CG A:LEU75 4.9 34.2 1.0 CD2 A:LEU104 4.9 30.6 1.0 CB A:LYS53 4.9 30.3 1.0 CL26 A:B45365 5.0 34.3 1.0

Fluorine binding site 2 out of 2 in the The Structure of P38BETA C119S, C162S in Complex with A Dihydroquinazolinone 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 P38BETA C119S, C162S in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F365 b:32.5 occ:1.00 F27 B:B45365 0.0 32.5 1.0 C23 B:B45365 1.3 32.3 1.0 C24 B:B45365 2.3 31.9 1.0 C22 B:B45365 2.4 31.8 1.0 CB B:LEU104 3.3 26.5 1.0 CG2 B:THR106 3.3 32.9 1.0 CD1 B:LEU75 3.6 33.2 1.0 C25 B:B45365 3.6 31.7 1.0 C21 B:B45365 3.6 31.7 1.0 CD1 B:LEU104 3.7 29.7 1.0 CG B:LEU104 4.1 27.1 1.0 C20 B:B45365 4.1 30.4 1.0 CD2 B:LEU86 4.5 36.7 1.0 C B:LEU104 4.5 26.9 1.0 CA B:LEU104 4.5 26.5 1.0 CD2 B:LEU75 4.5 31.9 1.0 CB B:THR106 4.6 31.2 1.0 OG1 B:THR106 4.6 33.4 1.0 O B:LEU104 4.6 26.9 1.0 CG B:LEU75 4.7 34.4 1.0 O B:HOH519 4.7 43.9 1.0 CD2 B:LEU104 4.8 28.1 1.0 CB B:LYS53 4.9 28.1 1.0 CL26 B:B45365 5.0 35.2 1.0 N B:VAL105 5.0 26.8 1.0 CD B:LYS53 5.0 33.9 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