Bromine in PDB 4uja: 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: 4uja 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)	43.61 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.240, 74.920, 80.040, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.6

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

Bromine binding site 1 out of 2 in the Protein Kinase A in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br1351 b:49.3 occ:0.48 BR A:4L71351 0.0 49.3 0.5 C A:4L71351 1.9 18.8 1.0 BR A:BR1352 2.6 47.8 0.5 C1 A:4L71351 2.9 22.5 1.0 S A:4L71351 3.1 20.1 1.0 H A:4L71351 3.2 26.9 1.0 C A:GLY55 3.2 29.0 1.0 N A:GLY55 3.2 17.5 1.0 CA A:GLY55 3.2 21.6 1.0 O A:GLY55 3.4 25.7 1.0 CD2 A:LEU74 3.5 20.4 1.0 N A:ARG56 3.7 18.3 1.0 CA A:GLY52 3.7 26.3 1.0 N A:GLY52 3.9 24.2 1.0 C A:PHE54 4.1 23.8 1.0 C2 A:4L71351 4.1 16.4 1.0 C A:GLY52 4.2 29.7 1.0 O A:HOH2080 4.2 30.9 1.0 CD A:LYS72 4.2 29.3 1.0 C3 A:4L71351 4.3 19.0 1.0 CD1 A:PHE54 4.3 25.7 1.0 N A:PHE54 4.4 20.4 1.0 CA A:ARG56 4.5 12.4 1.0 CE1 A:PHE54 4.5 30.1 1.0 CG A:LYS72 4.6 19.8 1.0 O A:GLY52 4.6 21.7 1.0 N A:SER53 4.6 27.2 1.0 O A:PHE54 4.7 19.7 1.0 C A:THR51 4.7 24.4 1.0 O A:ILE73 4.8 20.6 1.0 CA A:PHE54 4.8 25.7 1.0 C A:ARG56 4.9 18.6 1.0 CG A:PHE54 4.9 23.6 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br1352 b:47.8 occ:0.52 BR A:4L71351 2.6 49.3 0.5 O A:HOH2061 3.0 49.2 1.0 H A:4L71351 3.2 26.9 1.0 CE1 A:PHE54 3.3 30.1 1.0 N A:SER53 3.3 27.2 1.0 CZ A:PHE54 3.4 25.9 1.0 CD1 A:PHE54 3.4 25.7 1.0 N A:PHE54 3.4 20.4 1.0 C A:4L71351 3.5 18.8 1.0 O A:HOH2080 3.5 30.9 1.0 CE2 A:PHE54 3.5 25.7 1.0 CG A:PHE54 3.5 23.6 1.0 CD2 A:PHE54 3.6 26.6 1.0 CA A:GLY52 3.7 26.3 1.0 C1 A:4L71351 3.7 22.5 1.0 C A:GLY52 3.7 29.7 1.0 O A:HOH2021 3.8 49.9 1.0 N A:GLY55 4.1 17.5 1.0 CA A:SER53 4.2 28.6 1.0 CA A:PHE54 4.2 25.7 1.0 C A:SER53 4.3 28.0 1.0 C A:PHE54 4.4 23.8 1.0 CB A:SER53 4.5 38.8 1.0 CB A:PHE54 4.5 25.7 1.0 O A:GLY52 4.6 21.7 1.0 OG A:SER53 4.7 55.0 1.0 CD2 A:LEU74 4.7 20.4 1.0 N A:GLY52 4.7 24.2 1.0 CA A:GLY55 4.9 21.6 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