Fluorine in PDB 1svg: Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4

All present enzymatic activity of Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4:
2.7.1.37;

The structure of Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4, PDB code: 1svg was solved by C.B.Breitenlechner, T.Wegge, L.Berillon, K.Graul, K.Marzenell, W.-G.Friebe, U.Thomas, R.Schumacher, R.Huber, R.A.Engh, B.Masjost, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.70 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.243, 76.851, 79.914, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4 (pdb code 1svg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4, PDB code: 1svg:

Fluorine binding site 1 out of 1 in the Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 4


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 Protein Kinase A in Complex with Azepane Derivative 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F351 b:28.2 occ:1.00 F96 A:I04351 0.0 28.2 1.0 C76 A:I04351 1.4 22.7 1.0 C71 A:I04351 2.4 21.5 1.0 C75 A:I04351 2.4 23.6 1.0 O95 A:I04351 2.7 25.0 1.0 C61 A:I04351 2.7 18.9 1.0 O62 A:I04351 2.7 16.6 1.0 O A:HOH424 3.3 29.8 1.0 O A:HOH448 3.3 39.3 1.0 CD2 A:PHE54 3.3 30.3 1.0 OG A:SER53 3.4 25.7 1.0 CE2 A:PHE54 3.5 29.6 1.0 CB A:SER53 3.5 25.9 1.0 N A:SER53 3.5 25.6 1.0 C72 A:I04351 3.7 21.3 1.0 C74 A:I04351 3.7 20.3 1.0 C54 A:I04351 3.8 16.9 1.0 CA A:SER53 4.0 25.6 1.0 N A:PHE54 4.0 26.4 1.0 C98 A:I04351 4.1 25.7 1.0 C73 A:I04351 4.1 21.9 1.0 CG A:PHE54 4.2 28.3 1.0 C55 A:I04351 4.2 16.8 1.0 CZ A:PHE54 4.4 31.4 1.0 C A:SER53 4.5 26.2 1.0 C A:GLY52 4.5 26.0 1.0 O92 A:I04351 4.7 22.9 1.0 CB A:PHE54 4.8 27.8 1.0 O A:HOH402 4.8 35.2 1.0 C53 A:I04351 4.9 17.7 1.0 CA A:GLY52 4.9 25.2 1.0 CD1 A:PHE54 5.0 32.7 1.0

C.B.Breitenlechner, T.Wegge, L.Berillon, K.Graul, K.Marzenell, W.-G.Friebe, U.Thomas, R.Schumacher, R.Huber, R.A.Engh, B.Masjost. Structure-Based Optimization of Novel Azepane Derivatives As Pkb Inhibitors J.Med.Chem. V. 47 1375 2004.
ISSN: ISSN 0022-2623
PubMed: 14998327
DOI: 10.1021/JM0310479