Fluorine in PDB 4uj9: Protein Kinase A in Complex with An Inhibitor

All present enzymatic activity of Protein Kinase A in Complex with An Inhibitor:
2.7.11.11;

The structure of Protein Kinase A in Complex with An Inhibitor, PDB code: 4uj9 was solved by K.A.Alam, R.A.Engh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.81 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.701, 75.216, 80.314, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 20.7

The binding sites of Fluorine atom in the Protein Kinase A in Complex with An Inhibitor (pdb code 4uj9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Protein Kinase A in Complex with An Inhibitor, PDB code: 4uj9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Protein Kinase A in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Protein Kinase A in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1351 b:24.2 occ:1.00 F01 A:S3N1351 0.0 24.2 1.0 C02 A:S3N1351 1.3 21.6 1.0 F03 A:S3N1351 2.0 22.8 1.0 F04 A:S3N1351 2.2 22.3 1.0 C05 A:S3N1351 2.3 17.6 1.0 H10 A:S3N1351 3.0 18.8 1.0 C10 A:S3N1351 3.0 15.7 1.0 O A:HOH2109 3.1 34.6 1.0 C06 A:S3N1351 3.3 16.0 1.0 CA A:GLY52 3.3 19.0 1.0 H06 A:S3N1351 3.4 19.2 1.0 O A:HOH2046 3.4 25.2 1.0 N A:SER53 3.6 19.9 1.0 C A:GLY52 3.6 19.1 1.0 CE1 A:PHE54 3.6 18.2 1.0 CD1 A:PHE54 3.8 18.1 1.0 N A:PHE54 3.9 18.7 1.0 CZ A:PHE54 3.9 18.4 1.0 O A:HOH2138 4.0 24.4 1.0 N A:GLY52 4.2 19.5 1.0 CG A:PHE54 4.3 18.3 1.0 CE2 A:PHE54 4.3 18.7 1.0 C09 A:S3N1351 4.3 14.7 1.0 N A:GLY55 4.4 16.1 1.0 O A:GLY52 4.4 18.2 1.0 OG A:SER53 4.5 26.2 1.0 C07 A:S3N1351 4.5 15.0 1.0 CD2 A:PHE54 4.5 18.9 1.0 C A:PHE54 4.7 17.8 1.0 CA A:PHE54 4.7 18.4 1.0 CA A:SER53 4.7 21.8 1.0 O A:GLY55 4.8 14.2 1.0 C A:SER53 4.8 20.9 1.0 O A:HOH2279 4.9 26.0 1.0 CA A:GLY55 4.9 15.8 1.0 C08 A:S3N1351 4.9 14.6 1.0 CE A:LYS72 4.9 16.8 1.0 C A:GLY55 4.9 15.1 1.0 CD2 A:LEU74 5.0 14.4 1.0 O A:HOH2107 5.0 24.2 1.0

Fluorine binding site 2 out of 3 in the Protein Kinase A in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Protein Kinase A in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1351 b:22.8 occ:1.00 F03 A:S3N1351 0.0 22.8 1.0 C02 A:S3N1351 1.3 21.6 1.0 F01 A:S3N1351 2.0 24.2 1.0 F04 A:S3N1351 2.0 22.3 1.0 C05 A:S3N1351 2.3 17.6 1.0 H10 A:S3N1351 2.6 18.8 1.0 C10 A:S3N1351 2.9 15.7 1.0 O A:HOH2138 2.9 24.4 1.0 CE1 A:PHE54 3.0 18.2 1.0 CE A:LYS72 3.1 16.8 1.0 CD2 A:LEU74 3.4 14.4 1.0 C06 A:S3N1351 3.5 16.0 1.0 CZ A:PHE54 3.6 18.4 1.0 CD1 A:PHE54 3.6 18.1 1.0 H06 A:S3N1351 3.7 19.2 1.0 NZ A:LYS72 3.8 15.3 1.0 O A:HOH2046 3.9 25.2 1.0 O A:HOH2169 4.0 26.0 1.0 C09 A:S3N1351 4.2 14.7 1.0 CD A:LYS72 4.4 16.9 1.0 CG A:LYS72 4.6 11.9 1.0 CD1 A:LEU74 4.6 20.6 1.0 CE2 A:PHE54 4.6 18.7 1.0 CG A:PHE54 4.7 18.3 1.0 C07 A:S3N1351 4.7 15.0 1.0 CG A:LEU74 4.7 13.9 1.0 O A:HOH2109 4.7 34.6 1.0 H09 A:S3N1351 4.8 17.7 1.0 C08 A:S3N1351 4.9 14.6 1.0

Fluorine binding site 3 out of 3 in the Protein Kinase A in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Protein Kinase A in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1351 b:22.3 occ:1.00 F04 A:S3N1351 0.0 22.3 1.0 C02 A:S3N1351 1.3 21.6 1.0 F03 A:S3N1351 2.0 22.8 1.0 F01 A:S3N1351 2.2 24.2 1.0 C05 A:S3N1351 2.3 17.6 1.0 H06 A:S3N1351 2.4 19.2 1.0 C06 A:S3N1351 2.6 16.0 1.0 CA A:GLY55 3.2 15.8 1.0 N A:GLY55 3.2 16.1 1.0 CD2 A:LEU74 3.3 14.4 1.0 C A:GLY55 3.3 15.1 1.0 C10 A:S3N1351 3.6 15.7 1.0 O A:GLY55 3.6 14.2 1.0 CD1 A:PHE54 3.7 18.1 1.0 C A:PHE54 3.7 17.8 1.0 N A:ARG56 3.8 13.8 1.0 CE1 A:PHE54 3.8 18.2 1.0 H10 A:S3N1351 3.9 18.8 1.0 C07 A:S3N1351 4.0 15.0 1.0 N A:PHE54 4.1 18.7 1.0 O A:PHE54 4.2 17.9 1.0 CA A:GLY52 4.3 19.0 1.0 CE A:LYS72 4.3 16.8 1.0 CA A:PHE54 4.4 18.4 1.0 C A:GLY52 4.4 19.1 1.0 N A:GLY52 4.5 19.5 1.0 CG A:PHE54 4.5 18.3 1.0 H07 A:S3N1351 4.6 18.0 1.0 O A:ILE73 4.6 12.8 1.0 C09 A:S3N1351 4.7 14.7 1.0 CA A:ARG56 4.7 12.3 1.0 CG A:LYS72 4.7 11.9 1.0 O A:GLY52 4.7 18.2 1.0 CZ A:PHE54 4.7 18.4 1.0 CG A:LEU74 4.8 13.9 1.0 N A:SER53 4.8 19.9 1.0 C08 A:S3N1351 4.9 14.6 1.0 O A:HOH2138 4.9 24.4 1.0

B.S.Lauber, L.A.Hardegger, A.K.Asraful, B.A.Lund, O.Dumele, M.Harder, B.Kuhn, R.A.Engh, F.Diederich. Addressing the Glycine-Rich Loop of Protein Kinases By A Multi-Facetted Interaction Network: Inhibition of Pka and A Pkb Mimic. Chemistry V. 22 211 2016.
ISSN: ISSN 0947-6539
PubMed: 26578105
DOI: 10.1002/CHEM.201503552