Fluorine in PDB 3bz3: Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor

All present enzymatic activity of Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor:
2.7.10.2;

The structure of Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor, PDB code: 3bz3 was solved by F.Vajdos, E.Marr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.76 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.460, 47.825, 63.067, 90.00, 98.43, 90.00
R / Rfree (%)	15.6 / 23.4

The binding sites of Fluorine atom in the Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor (pdb code 3bz3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor, PDB code: 3bz3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:33.7 occ:1.00 F29 A:YAM1 0.0 33.7 1.0 C8 A:YAM1 1.4 32.2 1.0 F28 A:YAM1 2.3 34.4 1.0 F27 A:YAM1 2.3 34.5 1.0 C6 A:YAM1 2.4 32.6 1.0 O33 A:YAM1 2.8 32.6 1.0 C5 A:YAM1 3.1 32.8 1.0 N10 A:YAM1 3.1 33.1 1.0 N A:ASP564 3.1 32.4 1.0 CB A:ASP564 3.2 31.7 1.0 C7 A:YAM1 3.5 33.4 1.0 CA A:ASP564 3.7 32.0 1.0 CD1 A:LEU553 3.7 27.4 1.0 CD1 A:LEU567 3.9 27.5 1.0 S31 A:YAM1 4.1 33.9 1.0 C A:GLY563 4.1 33.4 1.0 CA A:GLY563 4.2 33.6 1.0 CG2 A:VAL484 4.2 30.2 1.0 N4 A:YAM1 4.3 32.9 1.0 C12 A:YAM1 4.4 34.5 1.0 O32 A:YAM1 4.5 33.9 1.0 CG A:ASP564 4.5 32.1 1.0 N2 A:YAM1 4.6 31.7 1.0 CG1 A:VAL484 4.7 28.7 1.0 CB A:VAL484 4.8 30.5 1.0 C3 A:YAM1 4.9 32.8 1.0 C13 A:YAM1 5.0 33.5 1.0 C A:ASP564 5.0 31.5 1.0 N30 A:YAM1 5.0 35.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:34.4 occ:1.00 F28 A:YAM1 0.0 34.4 1.0 C8 A:YAM1 1.4 32.2 1.0 F27 A:YAM1 2.2 34.5 1.0 F29 A:YAM1 2.3 33.7 1.0 C6 A:YAM1 2.4 32.6 1.0 C5 A:YAM1 3.1 32.8 1.0 N10 A:YAM1 3.3 33.1 1.0 C7 A:YAM1 3.4 33.4 1.0 CD1 A:LEU567 3.5 27.5 1.0 CB A:ALA452 3.7 33.9 1.0 CB A:MET499 4.0 33.3 1.0 CB A:ASP564 4.1 31.7 1.0 CG A:MET499 4.2 32.6 1.0 O33 A:YAM1 4.3 32.6 1.0 N4 A:YAM1 4.4 32.9 1.0 CG1 A:VAL436 4.4 34.4 1.0 CG A:LYS454 4.5 36.6 1.0 N2 A:YAM1 4.6 31.7 1.0 C12 A:YAM1 4.7 34.5 1.0 CD A:LYS454 4.7 36.3 1.0 CG A:ASP564 4.9 32.1 1.0 C3 A:YAM1 4.9 32.8 1.0 CG A:LEU567 4.9 34.7 1.0 O A:GLU500 5.0 34.2 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure Analysis of Focal Adhesion Kinase with A Methanesulfonamide Diaminopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:34.5 occ:1.00 F27 A:YAM1 0.0 34.5 1.0 C8 A:YAM1 1.4 32.2 1.0 F28 A:YAM1 2.2 34.4 1.0 F29 A:YAM1 2.3 33.7 1.0 C6 A:YAM1 2.4 32.6 1.0 C7 A:YAM1 2.6 33.4 1.0 O A:GLU500 3.3 34.2 1.0 CB A:MET499 3.4 33.3 1.0 C5 A:YAM1 3.7 32.8 1.0 CB A:VAL484 3.9 30.5 1.0 N2 A:YAM1 3.9 31.7 1.0 CG2 A:VAL484 4.0 30.2 1.0 CG1 A:VAL484 4.0 28.7 1.0 CG A:MET499 4.0 32.6 1.0 CE A:MET499 4.2 28.8 1.0 CB A:ALA452 4.2 33.9 1.0 N10 A:YAM1 4.4 33.1 1.0 CB A:ASP564 4.4 31.7 1.0 C A:GLU500 4.5 34.8 1.0 N A:ASP564 4.6 32.4 1.0 CA A:MET499 4.7 33.3 1.0 N4 A:YAM1 4.7 32.9 1.0 CD1 A:LEU553 4.7 27.4 1.0 N A:GLU500 4.8 34.1 1.0 C A:MET499 4.8 33.4 1.0 C3 A:YAM1 4.8 32.8 1.0 CA A:ASP564 5.0 32.0 1.0 SD A:MET499 5.0 29.7 1.0

W.G.Roberts, E.Ung, P.Whalen, B.Cooper, C.Hulford, C.Autry, D.Richter, E.Emerson, J.Lin, J.Kath, K.Coleman, L.Yao, L.Martinez-Alsina, M.Lorenzen, M.Berliner, M.Luzzio, N.Patel, E.Schmitt, S.Lagreca, J.Jani, M.Wessel, E.Marr, M.Griffor, F.Vajdos. Antitumor Activity and Pharmacology of A Selective Focal Adhesion Kinase Inhibitor, Pf-562,271. Cancer Res. V. 68 1935 2008.
ISSN: ISSN 0008-5472
PubMed: 18339875
DOI: 10.1158/0008-5472.CAN-07-5155