Fluorine in PDB 8ans: Crystal Structure of D1228V C-Met Bound By Compound 1.

All present enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 1.:
2.7.10.1;

The structure of Crystal Structure of D1228V C-Met Bound By Compound 1., PDB code: 8ans 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)	35.56 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.89, 52.83, 96.18, 90, 90, 90
R / Rfree (%)	22.9 / 27.7

The binding sites of Fluorine atom in the Crystal Structure of D1228V C-Met Bound By Compound 1. (pdb code 8ans). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of D1228V C-Met Bound By Compound 1., PDB code: 8ans:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of D1228V C-Met Bound By Compound 1.


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 D1228V C-Met Bound By Compound 1. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:46.0 occ:1.00 F1 A:MDI1402 0.0 46.0 1.0 C18 A:MDI1402 1.4 46.0 1.0 F A:MDI1402 2.2 48.1 1.0 C14 A:MDI1402 2.3 43.4 1.0 O A:PHE1223 2.9 33.4 1.0 C12 A:MDI1402 3.0 38.5 1.0 C13 A:MDI1402 3.0 41.0 1.0 C A:PHE1223 3.1 32.8 1.0 N A:MDI1402 3.4 36.8 1.0 C15 A:MDI1402 3.4 43.3 1.0 O A:MDI1402 3.4 38.2 1.0 CA A:PHE1223 3.5 32.2 1.0 C11 A:MDI1402 3.6 36.6 1.0 N A:GLY1224 3.7 32.7 1.0 CA A:GLY1224 4.2 32.8 1.0 CB A:PHE1223 4.2 32.4 1.0 N1 A:MDI1402 4.2 41.4 1.0 C7 A:MDI1402 4.3 34.9 1.0 C8 A:MDI1402 4.4 34.0 1.0 C16 A:MDI1402 4.6 42.6 1.0 CB A:PHE1089 4.6 44.1 1.0 CD2 A:PHE1089 4.6 47.2 1.0 CD1 A:PHE1223 4.7 34.0 1.0 O A:ASP1222 4.8 30.5 1.0 N A:SER1122 4.8 36.1 1.0 N A:PHE1223 4.8 30.9 1.0 C17 A:MDI1402 4.9 42.0 1.0 CB A:SER1122 4.9 37.5 1.0 CG A:PHE1223 4.9 33.3 1.0 CG A:PHE1089 4.9 45.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of D1228V C-Met Bound By Compound 1.


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 D1228V C-Met Bound By Compound 1. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1402 b:48.1 occ:1.00 F A:MDI1402 0.0 48.1 1.0 C18 A:MDI1402 1.4 46.0 1.0 F1 A:MDI1402 2.2 46.0 1.0 C14 A:MDI1402 2.4 43.4 1.0 C15 A:MDI1402 2.8 43.3 1.0 O A:PHE1223 3.2 33.4 1.0 CA A:GLY1224 3.3 32.8 1.0 C A:PHE1223 3.6 32.8 1.0 C13 A:MDI1402 3.7 41.0 1.0 N A:GLY1224 3.7 32.7 1.0 O A:GLU1120 3.9 39.6 1.0 C16 A:MDI1402 4.1 42.6 1.0 C12 A:MDI1402 4.2 38.5 1.0 N A:SER1122 4.3 36.1 1.0 O A:MDI1402 4.4 38.2 1.0 C A:VAL1121 4.6 36.6 1.0 C A:GLY1224 4.7 33.1 1.0 CA A:PHE1223 4.8 32.2 1.0 CA A:VAL1121 4.8 37.5 1.0 N1 A:MDI1402 4.8 41.4 1.0 CA A:SER1122 4.8 35.8 1.0 C17 A:MDI1402 4.9 42.0 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
PubMed: 35987508
DOI: 10.1016/J.BMCL.2022.128948