Fluorine in PDB 4gg7: Crystal Structure of Cmet in Complex with Novel Inhibitor

All present enzymatic activity of Crystal Structure of Cmet in Complex with Novel Inhibitor:
2.7.10.1;

The structure of Crystal Structure of Cmet in Complex with Novel Inhibitor, PDB code: 4gg7 was solved by Q.F.Liu, T.T.Chen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.15 / 2.27
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.867, 65.867, 187.176, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 26.2

The binding sites of Fluorine atom in the Crystal Structure of Cmet in Complex with Novel Inhibitor (pdb code 4gg7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Cmet in Complex with Novel Inhibitor, PDB code: 4gg7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Cmet in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cmet in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:30.9 occ:1.00 FAD A:0J81401 0.0 30.9 1.0 CBJ A:0J81401 1.3 27.4 1.0 FAC A:0J81401 2.1 32.3 1.0 FAE A:0J81401 2.2 27.5 1.0 C2 A:0J81401 2.4 26.1 1.0 N3 A:0J81401 2.7 19.7 1.0 N1 A:0J81401 3.6 23.9 1.0 O A:PRO1158 3.6 26.0 1.0 CB A:LEU1157 3.6 24.2 1.0 CD1 A:LEU1140 3.8 28.1 1.0 CD2 A:LEU1140 3.9 29.5 1.0 C4 A:0J81401 4.0 22.8 1.0 CD1 A:LEU1157 4.1 25.8 1.0 CB A:ALA1108 4.1 20.8 1.0 CG A:MET1160 4.3 18.7 1.0 CG A:LEU1157 4.4 25.9 1.0 CG A:LEU1140 4.5 25.4 1.0 C6 A:0J81401 4.7 23.2 1.0 C A:PRO1158 4.8 28.2 1.0 NAS A:0J81401 4.8 23.3 1.0 C A:LEU1157 4.8 22.5 1.0 CD2 A:LEU1157 4.8 25.2 1.0 CA A:LEU1157 4.8 20.3 1.0 C5 A:0J81401 4.9 23.1 1.0 N A:PRO1158 4.9 25.5 1.0 CD A:PRO1158 5.0 22.6 1.0 CE A:MET1160 5.0 28.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Cmet in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cmet in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:27.5 occ:1.00 FAE A:0J81401 0.0 27.5 1.0 CBJ A:0J81401 1.3 27.4 1.0 FAC A:0J81401 2.2 32.3 1.0 FAD A:0J81401 2.2 30.9 1.0 C2 A:0J81401 2.3 26.1 1.0 N1 A:0J81401 2.9 23.9 1.0 CD1 A:LEU1157 3.1 25.8 1.0 N3 A:0J81401 3.2 19.7 1.0 CB A:ALA1108 3.8 20.8 1.0 CB A:LEU1157 3.9 24.2 1.0 CG A:LEU1157 4.1 25.9 1.0 C6 A:0J81401 4.1 23.2 1.0 CG1 A:VAL1092 4.3 24.0 1.0 C4 A:0J81401 4.4 22.8 1.0 O A:ALA1108 4.6 18.9 1.0 C5 A:0J81401 4.8 23.1 1.0 C A:ALA1108 4.9 20.3 1.0 CD2 A:LEU1140 4.9 29.5 1.0 CG2 A:VAL1092 4.9 27.0 1.0 CD2 A:LEU1157 4.9 25.2 1.0 CA A:ALA1108 5.0 22.4 1.0 CAK A:0J81401 5.0 24.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Cmet in Complex with Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Cmet in Complex with Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:32.3 occ:1.00 FAC A:0J81401 0.0 32.3 1.0 CBJ A:0J81401 1.3 27.4 1.0 FAD A:0J81401 2.1 30.9 1.0 FAE A:0J81401 2.2 27.5 1.0 C2 A:0J81401 2.4 26.1 1.0 N1 A:0J81401 2.8 23.9 1.0 N3 A:0J81401 3.5 19.7 1.0 CD2 A:LEU1140 3.5 29.5 1.0 OAA A:0J81401 3.7 31.7 1.0 CAK A:0J81401 3.8 24.7 1.0 C6 A:0J81401 4.1 23.2 1.0 NBH A:0J81401 4.2 26.6 1.0 CD1 A:LEU1157 4.3 25.8 1.0 CBB A:0J81401 4.4 26.1 1.0 CD1 A:LEU1140 4.6 28.1 1.0 C4 A:0J81401 4.6 22.8 1.0 CG A:MET1211 4.6 29.6 1.0 CG A:LEU1140 4.7 25.4 1.0 CB A:ALA1226 4.7 15.5 1.0 CB A:ALA1221 4.7 21.2 1.0 CAY A:0J81401 4.8 24.7 1.0 SD A:MET1211 4.8 34.3 1.0 CAR A:0J81401 4.9 23.9 1.0 CE A:MET1211 4.9 22.8 1.0 C5 A:0J81401 4.9 23.1 1.0 CB A:LEU1157 4.9 24.2 1.0 NAX A:0J81401 5.0 20.2 1.0

K.Wu, J.Ai, Q.Liu, T.Chen, A.Zhao, X.Peng, Y.Wang, Y.Ji, Q.Yao, Y.Xu, M.Geng, A.Zhang. Multisubstituted Quinoxalines and Pyrido[2,3-D]Pyrimidines: Synthesis and Sar Study As Tyrosine Kinase C-Met Inhibitors. Bioorg.Med.Chem.Lett. V. 22 6368 2012.
ISSN: ISSN 0960-894X
PubMed: 22985853
DOI: 10.1016/J.BMCL.2012.08.075