Fluorine in PDB 4knb: C-Met in Complex with Osi Ligand

All present enzymatic activity of C-Met in Complex with Osi Ligand:
2.7.10.1;

The structure of C-Met in Complex with Osi Ligand, PDB code: 4knb was solved by J.Wang, A.G.Steinig, A.H.Li, X.Chen, H.Dong, C.Ferraro, M.Jin, M.Kadalbajoo, A.Kleinberg, K.M.Stolz, P.A.Tavares-Greco, T.Wang, M.R.Albertella, Y.Peng, L.Crew, J.Kahler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.95 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.713, 85.922, 156.469, 90.00, 91.47, 90.00
R / Rfree (%)	24 / 28.8

The structure of C-Met in Complex with Osi Ligand also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

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

Fluorine binding site 1 out of 4 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Met in Complex with Osi Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1401 b:66.9 occ:1.00 F12 A:1RU1401 0.0 66.9 1.0 C5 A:1RU1401 1.3 69.0 1.0 C3 A:1RU1401 2.3 68.4 1.0 C6 A:1RU1401 2.4 70.1 1.0 CL1 A:1RU1401 2.8 76.3 1.0 CB A:ALA1221 3.5 59.4 1.0 C4 A:1RU1401 3.6 68.0 1.0 C1 A:1RU1401 3.6 69.4 1.0 SD A:MET1211 3.7 66.0 1.0 CG A:MET1211 3.7 62.3 1.0 N A:ASP1222 3.9 64.4 1.0 CB A:ASP1222 3.9 66.7 1.0 CA A:ASN1209 4.0 52.8 1.0 O A:ASN1209 4.0 56.0 1.0 C A:ASN1209 4.1 53.9 1.0 C2 A:1RU1401 4.1 68.4 1.0 C A:ALA1221 4.2 60.0 1.0 O A:ARG1208 4.3 53.0 1.0 CA A:ASP1222 4.4 66.0 1.0 OD1 A:ASN1209 4.4 49.0 1.0 CA A:ALA1221 4.5 58.8 1.0 CB A:ASN1209 4.6 53.3 1.0 O A:ALA1221 4.8 58.3 1.0 CG A:ASP1222 4.8 68.2 1.0 N A:CYS1210 4.9 53.4 1.0 C7 A:1RU1401 4.9 68.3 1.0 CE A:MET1211 5.0 69.4 1.0 CG A:ASN1209 5.0 51.9 1.0

Fluorine binding site 2 out of 4 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C-Met in Complex with Osi Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F1401 b:80.1 occ:1.00 F12 B:1RU1401 0.0 80.1 1.0 C5 B:1RU1401 1.3 83.9 1.0 C3 B:1RU1401 2.3 85.7 1.0 C6 B:1RU1401 2.4 85.8 1.0 CL1 B:1RU1401 2.9 90.6 1.0 SD B:MET1211 3.3 75.8 1.0 CB B:ALA1221 3.4 67.6 1.0 N B:ASP1222 3.6 73.4 1.0 C4 B:1RU1401 3.6 85.9 1.0 C1 B:1RU1401 3.6 85.5 1.0 CG B:MET1211 3.7 73.9 1.0 CB B:ASP1222 3.8 75.9 1.0 CA B:ASN1209 3.8 63.9 1.0 O B:ASN1209 3.8 64.7 1.0 C B:ASN1209 3.9 63.5 1.0 C B:ALA1221 4.0 68.3 1.0 C2 B:1RU1401 4.1 85.3 1.0 CA B:ASP1222 4.1 76.6 1.0 O B:ARG1208 4.2 65.5 1.0 CA B:ALA1221 4.3 66.2 1.0 OD1 B:ASN1209 4.3 67.2 1.0 CB B:ASN1209 4.6 63.7 1.0 N B:CYS1210 4.6 63.2 1.0 CE B:MET1211 4.6 76.8 1.0 O B:ALA1221 4.8 66.5 1.0 CG B:ASP1222 4.8 79.0 1.0 N B:ASN1209 4.9 62.4 1.0 C7 B:1RU1401 4.9 83.5 1.0 CG B:ASN1209 4.9 62.1 1.0 N B:ALA1221 4.9 62.1 1.0 C B:ARG1208 5.0 63.4 1.0

Fluorine binding site 3 out of 4 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of C-Met in Complex with Osi Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:F1401 b:70.9 occ:1.00 F12 C:1RU1401 0.0 70.9 1.0 C5 C:1RU1401 1.3 71.2 1.0 C6 C:1RU1401 2.4 72.1 1.0 C3 C:1RU1401 2.4 71.7 1.0 CL1 C:1RU1401 2.9 79.3 1.0 CB C:ALA1221 3.4 60.1 1.0 SD C:MET1211 3.5 74.3 1.0 CG C:MET1211 3.6 70.1 1.0 C4 C:1RU1401 3.6 70.8 1.0 C1 C:1RU1401 3.6 71.7 1.0 O C:ASN1209 3.7 58.7 1.0 N C:ASP1222 3.7 63.6 1.0 CB C:ASP1222 3.8 64.7 1.0 CA C:ASN1209 3.8 58.1 1.0 C C:ASN1209 3.9 58.8 1.0 C C:ALA1221 4.0 59.1 1.0 C2 C:1RU1401 4.1 73.2 1.0 CA C:ASP1222 4.2 65.9 1.0 CA C:ALA1221 4.3 59.4 1.0 O C:ARG1208 4.4 57.8 1.0 OD1 C:ASN1209 4.4 57.8 1.0 CB C:ASN1209 4.5 57.8 1.0 O C:ALA1221 4.6 55.8 1.0 CG C:ASP1222 4.7 64.9 1.0 N C:CYS1210 4.8 60.6 1.0 CE C:MET1211 4.9 75.2 1.0 C7 C:1RU1401 4.9 72.5 1.0 CG C:ASN1209 4.9 56.4 1.0 N C:ASN1209 5.0 56.9 1.0

Fluorine binding site 4 out of 4 in the C-Met in Complex with Osi Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of C-Met in Complex with Osi Ligand within 5.0Å range: probe atom residue distance (Å) B Occ D:F1401 b:83.1 occ:1.00 F12 D:1RU1401 0.0 83.1 1.0 C5 D:1RU1401 1.3 84.1 1.0 C6 D:1RU1401 2.3 84.6 1.0 C3 D:1RU1401 2.4 85.5 1.0 CL1 D:1RU1401 2.9 90.1 1.0 SD D:MET1211 3.2 71.8 1.0 CB D:ALA1221 3.5 70.5 1.0 O D:ASN1209 3.6 66.5 1.0 C4 D:1RU1401 3.6 85.3 1.0 C1 D:1RU1401 3.6 84.6 1.0 CG D:MET1211 3.6 68.9 1.0 CB D:ASP1222 3.9 81.9 1.0 CA D:ASN1209 3.9 67.7 1.0 C D:ASN1209 3.9 66.1 1.0 N D:ASP1222 4.0 77.0 1.0 C2 D:1RU1401 4.1 85.4 1.0 C D:ALA1221 4.3 71.4 1.0 O D:ARG1208 4.4 73.2 1.0 CA D:ASP1222 4.4 80.7 1.0 OD2 D:ASP1222 4.5 86.7 1.0 CA D:ALA1221 4.5 69.6 1.0 CE D:MET1211 4.5 69.5 1.0 OD1 D:ASN1209 4.6 75.1 1.0 CG D:ASP1222 4.6 85.5 1.0 CB D:ASN1209 4.6 67.3 1.0 O D:ALA1221 4.8 68.7 1.0 N D:CYS1210 4.9 64.9 1.0 C7 D:1RU1401 4.9 83.3 1.0 N D:ASN1209 5.0 68.5 1.0

A.G.Steinig, A.H.Li, J.Wang, X.Chen, H.Dong, C.Ferraro, M.Jin, M.Kadalbajoo, A.Kleinberg, K.M.Stolz, P.A.Tavares-Greco, T.Wang, M.R.Albertella, Y.Peng, L.Crew, J.Kahler, J.Kan, R.Schulz, A.Cooke, M.Bittner, R.W.Turton, M.Franklin, P.Gokhale, D.Landfair, C.Mantis, J.Workman, R.Wild, J.Pachter, D.Epstein, M.J.Mulvihill. Novel 6-Aminofuro[3,2-C]Pyridines As Potent, Orally Efficacious Inhibitors of Cmet and Ron Kinases. Bioorg.Med.Chem.Lett. V. 23 4381 2013.
ISSN: ISSN 0960-894X
PubMed: 23773865
DOI: 10.1016/J.BMCL.2013.05.074