Fluorine in PDB 4fod: Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36

All present enzymatic activity of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36:
2.7.10.1;

The structure of Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36, PDB code: 4fod was solved by D.A.Whittington, L.F.Epstein, H.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.20 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.717, 57.700, 105.939, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.1

The binding sites of Fluorine atom in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36 (pdb code 4fod). 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 Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36, PDB code: 4fod:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36


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 Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:16.4 occ:0.50 F1 A:0UV1501 0.0 16.4 0.5 F1 A:0UV1501 0.1 18.1 0.5 C12 A:0UV1501 1.3 15.1 0.5 C12 A:0UV1501 1.4 16.7 0.5 C13 A:0UV1501 2.4 14.6 0.5 C11 A:0UV1501 2.4 14.8 0.5 C13 A:0UV1501 2.4 16.2 0.5 C11 A:0UV1501 2.5 16.4 0.5 O A:GLY1269 3.3 19.5 1.0 CD1 A:LEU1196 3.3 21.7 1.0 CE A:LYS1150 3.5 22.9 1.0 C14 A:0UV1501 3.6 14.4 0.5 C10 A:0UV1501 3.6 14.5 0.5 C14 A:0UV1501 3.7 16.1 0.5 C10 A:0UV1501 3.7 16.2 0.5 NZ A:LYS1150 3.8 24.9 1.0 CG2 A:VAL1180 3.8 13.2 1.0 O A:HOH1623 3.9 21.4 1.0 CG A:LEU1196 4.1 19.9 1.0 C9 A:0UV1501 4.1 14.8 0.5 CD2 A:LEU1196 4.1 21.2 1.0 C9 A:0UV1501 4.2 16.6 0.5 CB A:LEU1196 4.2 18.1 1.0 C A:GLY1269 4.2 16.3 1.0 CD1 A:LEU1256 4.6 13.9 1.0 CA A:GLY1269 4.6 14.1 1.0 CB A:VAL1180 4.7 13.8 1.0 CD A:LYS1150 4.8 20.8 1.0 CG1 A:VAL1180 4.9 14.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36


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 Human Anaplastic Lymphoma Kinase in Complex with Acyliminobenzimidazole Inhibitor 36 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:18.1 occ:0.50 F1 A:0UV1501 0.0 18.1 0.5 F1 A:0UV1501 0.1 16.4 0.5 C12 A:0UV1501 1.3 15.1 0.5 C12 A:0UV1501 1.3 16.7 0.5 C11 A:0UV1501 2.3 14.8 0.5 C13 A:0UV1501 2.3 14.6 0.5 C13 A:0UV1501 2.4 16.2 0.5 C11 A:0UV1501 2.4 16.4 0.5 O A:GLY1269 3.2 19.5 1.0 CD1 A:LEU1196 3.4 21.7 1.0 CE A:LYS1150 3.5 22.9 1.0 C10 A:0UV1501 3.5 14.5 0.5 C14 A:0UV1501 3.6 14.4 0.5 C14 A:0UV1501 3.6 16.1 0.5 C10 A:0UV1501 3.6 16.2 0.5 NZ A:LYS1150 3.8 24.9 1.0 O A:HOH1623 3.9 21.4 1.0 CG2 A:VAL1180 3.9 13.2 1.0 C9 A:0UV1501 4.0 14.8 0.5 C9 A:0UV1501 4.1 16.6 0.5 CG A:LEU1196 4.1 19.9 1.0 C A:GLY1269 4.2 16.3 1.0 CD2 A:LEU1196 4.2 21.2 1.0 CB A:LEU1196 4.3 18.1 1.0 CD1 A:LEU1256 4.5 13.9 1.0 CA A:GLY1269 4.6 14.1 1.0 CB A:VAL1180 4.8 13.8 1.0 CD A:LYS1150 4.8 20.8 1.0 CG1 A:VAL1180 4.9 14.3 1.0 O A:HOH1666 4.9 17.8 1.0

R.T.Lewis, C.M.Bode, D.M.Choquette, M.Potashman, K.Romero, J.C.Stellwagen, Y.Teffera, E.Moore, D.A.Whittington, H.Chen, L.F.Epstein, R.Emkey, P.S.Andrews, V.L.Yu, D.C.Saffran, M.Xu, A.Drew, P.Merkel, S.Szilvassy, R.L.Brake. The Discovery and Optimization of A Novel Class of Potent, Selective, and Orally Bioavailable Anaplastic Lymphoma Kinase (Alk) Inhibitors with Potential Utility For the Treatment of Cancer. J.Med.Chem. V. 55 6523 2012.
ISSN: ISSN 0022-2623
PubMed: 22734674
DOI: 10.1021/JM3005866