Bromine in PDB 3owp: Human Camp-Dependent Protein Kinase in Complex with An Inhibitor

All present enzymatic activity of Human Camp-Dependent Protein Kinase in Complex with An Inhibitor:
2.7.11.11;

The structure of Human Camp-Dependent Protein Kinase in Complex with An Inhibitor, PDB code: 3owp was solved by H.Koester, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.93 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.890, 75.660, 79.970, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.1

The binding sites of Bromine atom in the Human Camp-Dependent Protein Kinase in Complex with An Inhibitor (pdb code 3owp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human Camp-Dependent Protein Kinase in Complex with An Inhibitor, PDB code: 3owp:

Bromine binding site 1 out of 1 in the Human Camp-Dependent Protein Kinase 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 Human Camp-Dependent Protein Kinase in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2001 b:23.8 occ:1.00 BR1 A:2SB2001 0.0 23.8 1.0 C12 A:2SB2001 1.9 22.6 1.0 C11 A:2SB2001 2.8 19.1 1.0 C13 A:2SB2001 2.9 18.9 1.0 O2 A:2SB2001 3.0 15.9 1.0 CZ A:PHE327 3.3 18.3 1.0 O A:VAL123 3.5 19.4 1.0 CE1 A:PHE327 3.5 21.9 1.0 CD1 A:TYR122 3.8 15.6 1.0 CD1 A:LEU49 3.9 15.1 1.0 N A:VAL123 3.9 14.2 1.0 CD2 A:LEU173 3.9 22.6 1.0 CE1 A:TYR122 4.0 18.2 1.0 CD1 A:LEU173 4.0 25.1 1.0 C5 A:2SB2001 4.1 22.8 1.0 C14 A:2SB2001 4.2 17.7 1.0 C A:VAL123 4.2 21.5 1.0 CE2 A:PHE327 4.4 18.3 1.0 CA A:VAL123 4.4 18.9 1.0 CB A:VAL123 4.5 16.3 1.0 CB A:ALA70 4.5 12.8 1.0 CG A:LEU173 4.6 22.0 1.0 C15 A:2SB2001 4.7 16.4 1.0 CD1 A:PHE327 4.8 18.0 1.0 O A:HOH560 4.9 38.4 1.0 C A:TYR122 4.9 20.1 1.0 CA A:TYR122 5.0 16.0 1.0 CG A:LEU49 5.0 17.8 1.0

H.Koester, T.Craan, S.Brass, A.Heine, G.Klebe. Fragment Based Drug Design on Pka To Be Published.