Fluorine in PDB 8ouu: Crystal Structure of D1228V C-Met Bound By Compound 29

All present enzymatic activity of Crystal Structure of D1228V C-Met Bound By Compound 29:
2.7.10.1;

The structure of Crystal Structure of D1228V C-Met Bound By Compound 29, PDB code: 8ouu 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)	54.86 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.626, 56.738, 214.771, 90, 90, 90
R / Rfree (%)	20.2 / 22.5

The binding sites of Fluorine atom in the Crystal Structure of D1228V C-Met Bound By Compound 29 (pdb code 8ouu). 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 29, PDB code: 8ouu:
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 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1404 b:25.0 occ:1.00 F A:W491404 0.0 25.0 1.0 C8 A:W491404 1.4 24.2 1.0 C7 A:W491404 2.3 23.4 1.0 C9 A:W491404 2.3 24.6 1.0 CG2 A:ILE1145 3.1 21.8 1.0 CA A:GLY1128 3.2 22.1 1.0 CD2 A:LEU1142 3.4 20.1 1.0 N A:GLY1128 3.5 22.0 1.0 C6 A:W491404 3.6 22.9 1.0 C10 A:W491404 3.6 24.6 1.0 CE A:MET1131 4.0 21.7 1.0 CD1 A:LEU1142 4.0 21.7 1.0 C12 A:W491404 4.1 24.2 1.0 C A:GLU1127 4.1 22.5 1.0 CE1 A:PHE1124 4.2 27.7 1.0 O A:PHE1124 4.3 26.0 1.0 CG2 A:VAL1155 4.3 24.3 1.0 CG A:LEU1142 4.4 21.2 1.0 O A:GLU1127 4.4 22.7 1.0 C A:GLY1128 4.5 22.5 1.0 CB A:ILE1145 4.5 22.2 1.0 CZ A:PHE1124 4.6 27.9 1.0 CD1 A:PHE1124 4.7 27.6 1.0 C3 A:W491404 4.8 21.4 1.0 CB A:GLU1127 4.9 25.0 1.0 CG1 A:VAL1155 4.9 24.5 1.0 O A:GLY1128 4.9 23.4 1.0 C11 A:W491404 5.0 25.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of D1228V C-Met Bound By Compound 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1405 b:26.3 occ:1.00 F B:W491405 0.0 26.3 1.0 C8 B:W491405 1.4 26.0 1.0 C9 B:W491405 2.3 25.7 1.0 C7 B:W491405 2.4 25.6 1.0 CG2 B:ILE1145 3.0 24.0 1.0 CA B:GLY1128 3.2 24.2 1.0 CD2 B:LEU1142 3.4 25.3 1.0 C10 B:W491405 3.6 26.7 1.0 C6 B:W491405 3.6 25.8 1.0 N B:GLY1128 3.7 24.4 1.0 CD1 B:LEU1142 4.0 25.4 1.0 C12 B:W491405 4.1 26.7 1.0 CE1 B:PHE1124 4.2 28.8 1.0 CG2 B:VAL1155 4.3 27.4 1.0 C B:GLU1127 4.3 24.7 1.0 CG B:LEU1142 4.3 25.3 1.0 O B:PHE1124 4.4 27.5 1.0 O B:GLU1127 4.5 24.9 1.0 CB B:ILE1145 4.5 23.8 1.0 CZ B:PHE1124 4.6 28.5 1.0 C B:GLY1128 4.6 23.4 1.0 CD1 B:PHE1124 4.7 28.6 1.0 SD B:MET1131 4.7 42.6 1.0 CG1 B:VAL1155 4.7 26.4 1.0 O B:GLY1128 4.8 23.8 1.0 C3 B:W491405 4.8 25.9 1.0 C11 B:W491405 5.0 27.3 1.0

I.N.Michaelides, G.W.Collie, U.Borjesson, C.Vasalou, O.Alkhatib, L.Barlind, T.Cheung, I.L.Dale, K.J.Embrey, E.J.Hennessy, P.Khurana, C.M.Koh, M.L.Lamb, J.Liu, T.A.Moss, D.J.O'neill, C.Phillips, J.Shaw, A.Snijder, R.I.Storer, C.J.Stubbs, F.Han, C.Li, J.Qiao, D.Q.Sun, J.Wang, P.Wang, W.Yang. Discovery and Optimization of the First Atp Competitive Type-III C-Met Inhibitor. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37343272
DOI: 10.1021/ACS.JMEDCHEM.3C00401