Fluorine in PDB 3efj: Structure of C-Met with Pyrimidone Inhibitor 7

All present enzymatic activity of Structure of C-Met with Pyrimidone Inhibitor 7:
2.7.10.1;

The structure of Structure of C-Met with Pyrimidone Inhibitor 7, PDB code: 3efj was solved by N.D'angelo, S.Bellon, D.Whittington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.741, 78.648, 129.257, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 28.8

The binding sites of Fluorine atom in the Structure of C-Met with Pyrimidone Inhibitor 7 (pdb code 3efj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of C-Met with Pyrimidone Inhibitor 7, PDB code: 3efj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of C-Met with Pyrimidone Inhibitor 7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of C-Met with Pyrimidone Inhibitor 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:29.4 occ:1.00 F1 A:MT31 0.0 29.4 1.0 C12 A:MT31 1.3 27.9 1.0 C11 A:MT31 2.3 27.2 1.0 C13 A:MT31 2.4 27.5 1.0 O3 A:MT31 2.6 25.8 1.0 CG2 A:VAL1092 3.2 45.0 1.0 CG1 A:VAL1092 3.4 44.8 1.0 C25 A:MT31 3.4 24.8 1.0 C16 A:MT31 3.6 27.0 1.0 C14 A:MT31 3.6 28.7 1.0 CB A:LYS1110 3.7 38.4 1.0 CB A:VAL1092 3.9 45.3 1.0 C24 A:MT31 3.9 24.7 1.0 CD1 A:LEU1157 3.9 27.1 1.0 C15 A:MT31 4.1 28.0 1.0 CD A:LYS1110 4.2 42.1 1.0 CG A:LYS1110 4.4 39.8 1.0 C17 A:MT31 4.5 24.4 1.0 CE2 A:PHE1223 4.6 48.4 1.0 CA A:LYS1110 4.7 38.5 1.0 N A:LYS1110 4.7 37.0 1.0 C18 A:MT31 4.8 24.3 1.0 O4 A:MT31 4.8 30.4 1.0 CB A:ALA1108 4.8 34.5 1.0 C7 A:MT31 4.8 28.8 1.0 CA A:VAL1092 4.9 45.2 1.0 CZ A:PHE1223 4.9 48.0 1.0

Fluorine binding site 2 out of 2 in the Structure of C-Met with Pyrimidone Inhibitor 7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of C-Met with Pyrimidone Inhibitor 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:34.7 occ:1.00 F1 B:MT32 0.0 34.7 1.0 C12 B:MT32 1.3 33.9 1.0 C11 B:MT32 2.4 33.2 1.0 C13 B:MT32 2.4 34.4 1.0 O3 B:MT32 2.7 31.9 1.0 CG2 B:VAL1092 3.2 43.2 1.0 CG1 B:VAL1092 3.4 42.8 1.0 C25 B:MT32 3.5 30.6 1.0 C16 B:MT32 3.6 32.8 1.0 C14 B:MT32 3.6 34.4 1.0 CB B:LYS1110 3.9 36.9 1.0 CB B:VAL1092 3.9 43.2 1.0 C24 B:MT32 4.0 30.3 1.0 CD1 B:LEU1157 4.0 30.1 1.0 CG B:LYS1110 4.1 37.8 1.0 C15 B:MT32 4.1 34.0 1.0 C17 B:MT32 4.5 30.4 1.0 CD2 B:PHE1089 4.5 56.6 1.0 CB B:PHE1089 4.7 56.7 1.0 CG B:PHE1089 4.7 56.9 1.0 O4 B:MT32 4.7 35.9 1.0 CD B:LYS1110 4.7 39.4 1.0 C18 B:MT32 4.8 30.7 1.0 CA B:LYS1110 4.8 36.9 1.0 C7 B:MT32 4.8 34.6 1.0 N B:LYS1110 4.9 35.6 1.0 CA B:VAL1092 4.9 43.2 1.0 CB B:ALA1108 4.9 32.8 1.0

N.D.D'angelo, S.F.Bellon, S.K.Booker, Y.Cheng, A.Coxon, C.Dominguez, I.Fellows, D.Hoffman, R.Hungate, P.Kaplan-Lefko, M.R.Lee, C.Li, L.Liu, E.Rainbeau, P.J.Reider, K.Rex, A.Siegmund, Y.Sun, A.S.Tasker, N.Xi, S.Xu, Y.Yang, Y.Zhang, T.L.Burgess, I.Dussault, T.S.Kim. Design, Synthesis, and Biological Evaluation of Potent C-Met Inhibitors. J.Med.Chem. V. 51 5766 2008.
ISSN: ISSN 0022-2623
PubMed: 18763753
DOI: 10.1021/JM8006189