Fluorine in PDB 6mwe: Crystal Structure of TIE2 in Complex with Decipera Compound DP1919

All present enzymatic activity of Crystal Structure of TIE2 in Complex with Decipera Compound DP1919:
2.7.10.1;

The structure of Crystal Structure of TIE2 in Complex with Decipera Compound DP1919, PDB code: 6mwe was solved by L.Chun, J.Abendroth, T.E.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.12 / 2.05
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	63.810, 63.810, 177.450, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 16.6

The binding sites of Fluorine atom in the Crystal Structure of TIE2 in Complex with Decipera Compound DP1919 (pdb code 6mwe). 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 TIE2 in Complex with Decipera Compound DP1919, PDB code: 6mwe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of TIE2 in Complex with Decipera Compound DP1919


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 TIE2 in Complex with Decipera Compound DP1919 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1203 b:31.4 occ:1.00 F68 A:9191203 0.0 31.4 1.0 C38 A:9191203 1.3 30.9 1.0 C37 A:9191203 2.3 31.0 1.0 C39 A:9191203 2.4 29.2 1.0 N60 A:9191203 2.7 28.9 1.0 CD A:LYS855 3.1 47.7 1.0 OE1 A:GLU872 3.2 34.0 1.0 O A:HOH1372 3.5 31.8 1.0 C36 A:9191203 3.6 29.8 1.0 C34 A:9191203 3.6 27.6 1.0 CB A:LYS855 3.7 45.1 1.0 CG1 A:ILE902 3.8 37.9 1.0 CG A:LYS855 4.0 46.8 1.0 C58 A:9191203 4.0 28.8 1.0 C35 A:9191203 4.1 29.0 1.0 CD A:GLU872 4.1 35.5 1.0 CD1 A:ILE902 4.2 37.5 1.0 CE A:LYS855 4.3 49.7 1.0 NZ A:LYS855 4.4 53.5 1.0 OE2 A:GLU872 4.5 32.7 1.0 N56 A:9191203 4.6 30.2 1.0 O65 A:9191203 4.7 32.7 1.0 CB A:ILE902 4.9 37.0 1.0 CG2 A:VAL838 4.9 41.0 1.0 O63 A:9191203 4.9 25.6 1.0 CA A:LYS855 5.0 44.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of TIE2 in Complex with Decipera Compound DP1919


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 TIE2 in Complex with Decipera Compound DP1919 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1203 b:34.6 occ:1.00 F68 B:9191203 0.0 34.6 1.0 C38 B:9191203 1.3 31.7 1.0 C39 B:9191203 2.3 31.5 1.0 C37 B:9191203 2.4 34.3 1.0 N60 B:9191203 2.7 29.6 1.0 CD B:LYS855 3.1 46.0 1.0 OE2 B:GLU872 3.3 29.1 1.0 C34 B:9191203 3.6 31.9 1.0 C36 B:9191203 3.6 33.6 1.0 CG1 B:ILE902 3.7 36.5 1.0 O B:HOH1363 3.7 38.0 1.0 CB B:LYS855 3.7 47.8 1.0 CG B:LYS855 4.0 48.8 1.0 C58 B:9191203 4.0 28.5 1.0 C35 B:9191203 4.1 33.5 1.0 CD1 B:ILE902 4.1 37.2 1.0 CD B:GLU872 4.2 32.8 1.0 CE B:LYS855 4.3 45.0 1.0 NZ B:LYS855 4.4 45.8 1.0 OE1 B:GLU872 4.5 31.9 1.0 N56 B:9191203 4.7 27.0 1.0 O65 B:9191203 4.7 33.5 1.0 CB B:ILE902 4.8 35.2 1.0 O63 B:9191203 4.9 26.6 1.0 CG2 B:VAL838 4.9 54.6 1.0 CA B:LYS855 5.0 49.1 1.0 CG2 B:ILE902 5.0 32.4 1.0

A.S.Harney, G.S.Karagiannis, J.Pignatelli, B.D.Smith, E.Kadioglu, S.C.Wise, M.M.Hood, M.D.Kaufman, C.B.Leary, W.P.Lu, G.Al-Ani, X.Chen, D.Entenberg, M.H.Oktay, Y.Wang, L.Chun, M.De Palma, J.G.Jones, D.L.Flynn, J.S.Condeelis. The Selective TIE2 Inhibitor Rebastinib Blocks Recruitment and Function of TIE2 Mol. Cancer Ther. V. 16 2486 2017.
ISSN: ESSN 1538-8514
PubMed: 28838996
DOI: 10.1158/1535-7163.MCT-17-0241