Fluorine in PDB 8an8: Crystal Structure of Wild-Type C-Met Bound By Compound 7.

All present enzymatic activity of Crystal Structure of Wild-Type C-Met Bound By Compound 7.:
2.7.10.1;

The structure of Crystal Structure of Wild-Type C-Met Bound By Compound 7., PDB code: 8an8 was solved by G.W.Collie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.03 / 2.39
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.838, 52.181, 84.074, 74.26, 77.64, 70.55
R / Rfree (%)	24.1 / 29.8

The binding sites of Fluorine atom in the Crystal Structure of Wild-Type C-Met Bound By Compound 7. (pdb code 8an8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Wild-Type C-Met Bound By Compound 7., PDB code: 8an8:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Wild-Type C-Met Bound By Compound 7.


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 Wild-Type C-Met Bound By Compound 7. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1405 b:49.4 occ:1.00 F1 A:N0U1405 0.0 49.4 1.0 C18 A:N0U1405 1.4 48.4 1.0 F A:N0U1405 2.2 49.2 1.0 C14 A:N0U1405 2.3 46.4 1.0 C15 A:N0U1405 2.9 46.1 1.0 O A:PHE1223 2.9 39.9 1.0 C A:PHE1223 3.5 38.5 1.0 C13 A:N0U1405 3.5 44.8 1.0 N A:GLY1224 3.9 38.5 1.0 CA A:GLY1224 3.9 39.4 1.0 C12 A:N0U1405 4.0 42.2 1.0 C16 A:N0U1405 4.2 45.7 1.0 CA A:PHE1223 4.3 36.8 1.0 C11 A:N0U1405 4.4 38.7 1.0 N A:N0U1405 4.4 39.1 1.0 O A:GLU1120 4.5 49.3 1.0 O A:N0U1405 4.5 42.6 1.0 N1 A:N0U1405 4.7 45.6 1.0 CB A:PHE1223 4.8 36.3 1.0 C17 A:N0U1405 4.9 45.6 1.0 OE2 A:GLU1120 5.0 66.6 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Wild-Type C-Met Bound By Compound 7.


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 Wild-Type C-Met Bound By Compound 7. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1405 b:49.2 occ:1.00 F A:N0U1405 0.0 49.2 1.0 C18 A:N0U1405 1.4 48.4 1.0 F1 A:N0U1405 2.2 49.4 1.0 C14 A:N0U1405 2.3 46.4 1.0 N A:SER1122 2.9 44.2 1.0 C15 A:N0U1405 3.1 46.1 1.0 C A:VAL1121 3.2 46.2 1.0 O A:GLU1120 3.2 49.3 1.0 C13 A:N0U1405 3.3 44.8 1.0 CA A:GLY1224 3.3 39.4 1.0 CA A:SER1122 3.5 43.0 1.0 O A:N0U1405 3.5 42.6 1.0 C12 A:N0U1405 3.6 42.2 1.0 N A:GLY1224 3.6 38.5 1.0 CA A:VAL1121 3.7 47.3 1.0 O A:VAL1121 3.8 46.8 1.0 C A:PHE1223 3.9 38.5 1.0 O A:PHE1223 3.9 39.9 1.0 CB A:SER1122 4.1 44.2 1.0 C A:GLU1120 4.2 49.4 1.0 C16 A:N0U1405 4.3 45.7 1.0 N A:VAL1121 4.3 48.2 1.0 N1 A:N0U1405 4.4 45.6 1.0 N A:N0U1405 4.5 39.1 1.0 C A:GLY1224 4.7 40.6 1.0 CA A:PHE1223 4.8 36.8 1.0 C17 A:N0U1405 4.8 45.6 1.0 C A:SER1122 4.9 41.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Wild-Type C-Met Bound By Compound 7.


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 Wild-Type C-Met Bound By Compound 7. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1402 b:47.3 occ:1.00 F1 B:N0U1402 0.0 47.3 1.0 C18 B:N0U1402 1.4 46.8 1.0 F B:N0U1402 2.2 47.5 1.0 C14 B:N0U1402 2.3 45.3 1.0 C15 B:N0U1402 3.2 45.1 1.0 C13 B:N0U1402 3.2 44.1 1.0 C11 B:N0U1402 3.3 40.6 1.0 C12 B:N0U1402 3.5 43.0 1.0 N B:N0U1402 3.5 41.1 1.0 C B:PHE1223 3.6 42.7 1.0 O B:PHE1223 3.7 43.8 1.0 CA B:PHE1223 4.0 41.1 1.0 N B:GLY1224 4.0 43.0 1.0 O B:N0U1402 4.2 43.3 1.0 C16 B:N0U1402 4.4 44.5 1.0 N1 B:N0U1402 4.4 44.3 1.0 CB B:PHE1223 4.5 40.4 1.0 C7 B:N0U1402 4.5 39.4 1.0 CA B:GLY1224 4.5 43.5 1.0 C8 B:N0U1402 4.7 38.9 1.0 N B:SER1122 4.8 52.3 1.0 C17 B:N0U1402 4.9 44.4 1.0 O B:GLU1120 5.0 56.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Wild-Type C-Met Bound By Compound 7.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Wild-Type C-Met Bound By Compound 7. within 5.0Å range: probe atom residue distance (Å) B Occ B:F1402 b:47.5 occ:1.00 F B:N0U1402 0.0 47.5 1.0 C18 B:N0U1402 1.4 46.8 1.0 F1 B:N0U1402 2.2 47.3 1.0 C14 B:N0U1402 2.4 45.3 1.0 C15 B:N0U1402 2.9 45.1 1.0 O B:GLU1120 3.0 56.0 1.0 CA B:GLY1224 3.2 43.5 1.0 N B:SER1122 3.3 52.3 1.0 N B:GLY1224 3.4 43.0 1.0 C13 B:N0U1402 3.5 44.1 1.0 C B:VAL1121 3.6 54.0 1.0 C B:PHE1223 3.8 42.7 1.0 CA B:VAL1121 3.8 54.6 1.0 CA B:SER1122 3.9 51.2 1.0 O B:PHE1223 4.0 43.8 1.0 C12 B:N0U1402 4.0 43.0 1.0 C B:GLU1120 4.0 55.8 1.0 O B:N0U1402 4.2 43.3 1.0 C16 B:N0U1402 4.3 44.5 1.0 O B:VAL1121 4.3 54.6 1.0 N B:VAL1121 4.4 55.0 1.0 CB B:SER1122 4.4 52.1 1.0 C B:GLY1224 4.6 44.3 1.0 CA B:PHE1223 4.7 41.1 1.0 N1 B:N0U1402 4.7 44.3 1.0 N B:N0U1402 4.7 41.1 1.0 C17 B:N0U1402 4.9 44.4 1.0 C11 B:N0U1402 5.0 40.6 1.0

G.W.Collie, L.Barlind, S.Bazzaz, U.Borjesson, I.L.Dale, J.S.Disch, S.Habeshian, R.Jetson, P.Khurana, A.Madin, I.N.Michaelides, L.Peng, A.Snijder, C.J.Stubbs. Discovery of A Selective C-Met Inhibitor with A Novel Binding Mode Bioorg.Med.Chem.Lett. V. 75 28948 2022.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2022.128948