Fluorine in PDB 3efk: Structure of C-Met with Pyrimidone Inhibitor 50

All present enzymatic activity of Structure of C-Met with Pyrimidone Inhibitor 50:
2.7.10.1;

The structure of Structure of C-Met with Pyrimidone Inhibitor 50, PDB code: 3efk was solved by S.F.Bellon, N.D'angelo, D.Whittington, I.Dussault, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.64 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.205, 78.250, 129.684, 90.00, 90.00, 90.00
R / Rfree (%)	25.6 / 29.2

The binding sites of Fluorine atom in the Structure of C-Met with Pyrimidone Inhibitor 50 (pdb code 3efk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of C-Met with Pyrimidone Inhibitor 50, PDB code: 3efk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of C-Met with Pyrimidone Inhibitor 50


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 50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:32.9 occ:1.00 F2 A:MT41 0.0 32.9 1.0 C13 A:MT41 1.3 30.5 1.0 C12 A:MT41 2.3 29.5 1.0 C14 A:MT41 2.4 29.7 1.0 O3 A:MT41 2.6 28.0 1.0 CG2 A:VAL1092 3.0 39.2 1.0 CB A:PHE1089 3.5 46.4 1.0 C5 A:MT41 3.6 27.6 1.0 C17 A:MT41 3.6 29.6 1.0 C15 A:MT41 3.6 29.2 1.0 CG1 A:VAL1092 3.8 38.8 1.0 CB A:LYS1110 3.9 33.6 1.0 CB A:VAL1092 4.0 39.5 1.0 CD1 A:LEU1157 4.0 22.4 1.0 CG A:PHE1089 4.1 45.8 1.0 C4 A:MT41 4.1 27.5 1.0 C16 A:MT41 4.1 30.5 1.0 O A:PHE1089 4.1 46.2 1.0 CG A:LYS1110 4.3 34.8 1.0 CD2 A:PHE1089 4.3 45.1 1.0 CD A:LYS1110 4.3 37.3 1.0 C1 A:MT41 4.6 27.8 1.0 C A:PHE1089 4.7 46.3 1.0 CA A:PHE1089 4.7 46.5 1.0 C18 A:MT41 4.8 29.6 1.0 C9 A:MT41 4.9 27.1 1.0 CD1 A:PHE1089 4.9 46.1 1.0 CA A:LYS1110 4.9 33.6 1.0

Fluorine binding site 2 out of 4 in the Structure of C-Met with Pyrimidone Inhibitor 50


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 50 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:29.4 occ:1.00 F1 A:MT41 0.0 29.4 1.0 C26 A:MT41 1.3 28.7 1.0 C27 A:MT41 2.4 28.1 1.0 C25 A:MT41 2.4 28.8 1.0 O A:PHE1124 3.2 29.1 1.0 CA A:GLY1128 3.2 26.9 1.0 CE1 A:PHE1124 3.2 31.8 1.0 CZ A:PHE1124 3.4 30.8 1.0 N A:GLY1128 3.4 27.7 1.0 CG2 A:ILE1145 3.5 32.2 1.0 CD1 A:PHE1124 3.6 31.1 1.0 C28 A:MT41 3.6 28.2 1.0 C24 A:MT41 3.6 28.6 1.0 CE2 A:PHE1124 3.8 32.3 1.0 CG A:PHE1124 4.1 30.8 1.0 C A:PHE1124 4.1 29.1 1.0 C23 A:MT41 4.1 28.8 1.0 CD2 A:PHE1124 4.2 30.9 1.0 C A:GLU1127 4.4 28.1 1.0 CD1 A:ILE1145 4.5 33.2 1.0 C A:GLY1128 4.6 26.5 1.0 CB A:ILE1145 4.7 32.4 1.0 CA A:LEU1125 4.8 28.8 1.0 N A:LEU1125 4.8 29.1 1.0 CG2 A:VAL1155 4.9 25.8 1.0 CD2 A:LEU1142 4.9 24.3 1.0 CA A:PHE1124 4.9 29.6 1.0 CB A:GLU1127 4.9 28.8 1.0

Fluorine binding site 3 out of 4 in the Structure of C-Met with Pyrimidone Inhibitor 50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of C-Met with Pyrimidone Inhibitor 50 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:31.4 occ:1.00 F2 B:MT42 0.0 31.4 1.0 C13 B:MT42 1.3 29.4 1.0 C12 B:MT42 2.3 29.4 1.0 C14 B:MT42 2.4 28.0 1.0 O3 B:MT42 2.6 27.8 1.0 CG2 B:VAL1092 3.1 32.0 1.0 CB B:PHE1089 3.3 39.2 1.0 C5 B:MT42 3.6 27.2 1.0 C17 B:MT42 3.6 28.6 1.0 C15 B:MT42 3.6 28.9 1.0 CG1 B:VAL1092 3.7 30.9 1.0 CD1 B:LEU1157 3.9 25.5 1.0 CG B:PHE1089 3.9 39.4 1.0 O B:PHE1089 4.0 38.4 1.0 CB B:VAL1092 4.0 31.6 1.0 CB B:LYS1110 4.0 27.4 1.0 C4 B:MT42 4.1 26.9 1.0 C16 B:MT42 4.1 29.0 1.0 CD2 B:PHE1089 4.3 39.2 1.0 CG B:LYS1110 4.4 28.0 1.0 CA B:PHE1089 4.5 39.0 1.0 C B:PHE1089 4.6 38.5 1.0 C1 B:MT42 4.6 27.3 1.0 CD B:LYS1110 4.7 30.0 1.0 CD1 B:PHE1089 4.7 39.9 1.0 C18 B:MT42 4.8 29.4 1.0 C9 B:MT42 4.9 26.8 1.0 CA B:LYS1110 4.9 27.2 1.0

Fluorine binding site 4 out of 4 in the Structure of C-Met with Pyrimidone Inhibitor 50


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of C-Met with Pyrimidone Inhibitor 50 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:31.0 occ:1.00 F1 B:MT42 0.0 31.0 1.0 C26 B:MT42 1.3 30.5 1.0 C27 B:MT42 2.4 30.0 1.0 C25 B:MT42 2.4 29.7 1.0 O B:PHE1124 3.1 27.5 1.0 CA B:GLY1128 3.2 25.8 1.0 CE1 B:PHE1124 3.2 29.2 1.0 CZ B:PHE1124 3.4 28.9 1.0 CG2 B:ILE1145 3.4 28.1 1.0 N B:GLY1128 3.5 26.6 1.0 CD1 B:PHE1124 3.6 28.7 1.0 C28 B:MT42 3.6 29.5 1.0 C24 B:MT42 3.7 29.7 1.0 CE2 B:PHE1124 3.9 28.6 1.0 C B:PHE1124 4.0 27.9 1.0 CG B:PHE1124 4.1 28.9 1.0 C23 B:MT42 4.1 30.2 1.0 CD1 B:ILE1145 4.2 29.2 1.0 CD2 B:PHE1124 4.2 28.4 1.0 C B:GLU1127 4.5 27.0 1.0 CG2 B:VAL1155 4.6 23.3 1.0 C B:GLY1128 4.6 25.5 1.0 CB B:ILE1145 4.6 28.9 1.0 CA B:LEU1125 4.8 27.6 1.0 N B:LEU1125 4.8 27.9 1.0 CD2 B:LEU1142 4.8 25.5 1.0 O B:LEU1125 4.8 27.3 1.0 CA B:PHE1124 4.9 28.4 1.0 CG1 B:ILE1145 5.0 29.1 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