Bromine in PDB 5n7u: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole:
2.7.11.11;

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole, PDB code: 5n7u was solved by C.Siefker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.52 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.397, 72.595, 108.745, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 17.7

The binding sites of Bromine atom in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole (pdb code 5n7u). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole, PDB code: 5n7u:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:30.4 occ:0.60 BR A:8PQ402 0.0 30.4 0.6 C A:8PQ402 0.8 63.6 0.4 H1 A:8PQ402 1.1 76.3 0.4 C1 A:8PQ402 1.1 62.7 0.4 H2 A:8PQ402 1.5 76.3 0.4 H3 A:8PQ402 1.8 76.3 0.4 N A:8PQ402 1.8 60.6 0.4 C4 A:8PQ402 1.8 28.9 0.6 C4 A:8PQ402 2.5 62.6 0.4 H A:VAL123 2.8 26.4 1.0 C1 A:8PQ402 2.9 26.8 0.6 C2 A:8PQ402 2.9 29.8 0.6 HD1 A:TYR122 3.0 27.6 1.0 N1 A:8PQ402 3.0 61.2 0.4 HD13 A:LEU173 3.1 32.9 1.0 H3 A:8PQ402 3.1 27.7 0.6 HB2 A:ALA70 3.2 31.0 1.0 HD13 A:LEU49 3.2 30.6 1.0 HZ A:PHE327 3.3 25.6 1.0 C2 A:8PQ402 3.3 62.1 0.4 C A:8PQ402 3.4 23.1 0.6 H5 A:8PQ402 3.5 37.2 0.6 H6 A:8PQ402 3.5 37.2 0.6 C3 A:8PQ402 3.5 31.0 0.6 H2 A:8PQ402 3.6 27.7 0.6 HB A:VAL123 3.6 27.4 1.0 HE1 A:TYR122 3.6 28.1 1.0 N A:VAL123 3.6 22.0 1.0 CD1 A:TYR122 3.7 23.0 1.0 BR A:8PQ402 3.7 63.1 0.4 O A:VAL123 3.7 23.3 1.0 HA A:TYR122 3.7 26.0 1.0 HD11 A:LEU173 3.8 32.9 1.0 HB1 A:ALA70 3.8 31.0 1.0 CD1 A:LEU173 3.8 27.4 1.0 HD22 A:LEU173 3.8 32.7 1.0 H A:8PQ402 3.9 73.5 0.4 CB A:ALA70 3.9 25.8 1.0 CZ A:PHE327 3.9 21.3 1.0 N1 A:8PQ402 4.0 25.3 0.6 CE1 A:TYR122 4.0 23.4 1.0 N A:8PQ402 4.0 28.7 0.6 HB3 A:ALA70 4.1 31.0 1.0 CD1 A:LEU49 4.1 25.5 1.0 HE1 A:PHE327 4.1 25.4 1.0 HG23 A:VAL123 4.1 29.3 1.0 HD12 A:LEU49 4.1 30.6 1.0 CB A:VAL123 4.3 22.8 1.0 CE1 A:PHE327 4.3 21.2 1.0 HD21 A:LEU173 4.3 32.7 1.0 CA A:VAL123 4.3 21.5 1.0 C A:VAL123 4.4 21.8 1.0 H1 A:8PQ402 4.4 27.7 0.6 HD11 A:LEU49 4.4 30.6 1.0 CD2 A:LEU173 4.5 27.3 1.0 HD12 A:LEU173 4.5 32.9 1.0 CA A:TYR122 4.5 21.7 1.0 HG11 A:VAL57 4.6 31.6 1.0 H4 A:8PQ402 4.6 37.2 0.6 C A:TYR122 4.6 21.9 1.0 CG2 A:VAL123 4.7 24.4 1.0 CG A:LEU173 4.7 24.4 1.0 HB3 A:LEU49 4.8 28.4 1.0 C3 A:8PQ402 4.8 62.3 0.4 CG A:TYR122 4.8 22.2 1.0 CE2 A:PHE327 4.8 21.2 1.0 O A:GLU121 4.9 23.8 0.3 O A:GLU121 4.9 24.6 0.7 H A:8PQ402 4.9 30.3 0.6 HE2 A:PHE327 5.0 25.5 1.0

Bromine binding site 2 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Bromo-3,5-Dimethyl-1H-Pyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:63.1 occ:0.40 BR A:8PQ402 0.0 63.1 0.4 N1 A:8PQ402 0.4 25.3 0.6 C2 A:8PQ402 1.0 29.8 0.6 H A:8PQ402 1.2 30.3 0.6 N A:8PQ402 1.6 28.7 0.6 C4 A:8PQ402 1.9 62.6 0.4 C4 A:8PQ402 1.9 28.9 0.6 C1 A:8PQ402 2.1 26.8 0.6 C3 A:8PQ402 2.2 31.0 0.6 H4 A:8PQ402 2.4 37.2 0.6 H6 A:8PQ402 2.9 37.2 0.6 C2 A:8PQ402 2.9 62.1 0.4 H5 A:8PQ402 2.9 37.2 0.6 C1 A:8PQ402 2.9 62.7 0.4 HD11 A:LEU173 2.9 32.9 1.0 HG11 A:VAL57 2.9 31.6 1.0 H6 A:8PQ402 3.0 74.8 0.4 O A:HOH686 3.0 43.4 1.0 HG21 A:THR183 3.1 30.5 1.0 H3 A:8PQ402 3.4 76.3 0.4 HG21 A:VAL57 3.4 33.5 1.0 C A:8PQ402 3.5 63.6 0.4 C3 A:8PQ402 3.5 62.3 0.4 H2 A:8PQ402 3.5 76.3 0.4 C A:8PQ402 3.6 23.1 0.6 BR A:8PQ402 3.7 30.4 0.6 HD21 A:LEU173 3.8 32.7 1.0 CD1 A:LEU173 3.8 27.4 1.0 O A:HOH662 3.9 31.7 1.0 CG1 A:VAL57 3.9 26.4 1.0 OG1 A:THR183 3.9 25.0 1.0 HD13 A:LEU173 3.9 32.9 1.0 CG2 A:THR183 4.0 25.4 1.0 N1 A:8PQ402 4.0 61.2 0.4 N A:8PQ402 4.0 60.6 0.4 H1 A:8PQ402 4.0 27.7 0.6 H2 A:8PQ402 4.1 27.7 0.6 O A:HOH738 4.2 43.0 1.0 H4 A:8PQ402 4.2 74.8 0.4 HG1 A:THR183 4.2 30.0 1.0 H5 A:8PQ402 4.2 74.8 0.4 HB1 A:ALA70 4.2 31.0 1.0 H3 A:8PQ402 4.3 27.7 0.6 HB A:VAL57 4.3 32.6 1.0 CG2 A:VAL57 4.3 27.9 1.0 HG23 A:THR183 4.3 30.5 1.0 CB A:THR183 4.3 24.2 1.0 HB A:THR183 4.3 29.1 1.0 HD12 A:LEU173 4.4 32.9 1.0 HG13 A:VAL57 4.4 31.6 1.0 HG12 A:VAL57 4.4 31.6 1.0 CB A:VAL57 4.4 27.2 1.0 H1 A:8PQ402 4.5 76.3 0.4 CD2 A:LEU173 4.6 27.3 1.0 HG22 A:THR183 4.7 30.5 1.0 HE1 A:MET120 4.7 33.9 0.7 HG22 A:VAL57 4.7 33.5 1.0 HD22 A:LEU173 4.7 32.7 1.0 CG A:LEU173 4.7 24.4 1.0 HB3 A:ALA70 4.9 31.0 1.0 HG A:LEU173 4.9 29.3 1.0 CB A:ALA70 4.9 25.8 1.0 HG23 A:VAL57 4.9 33.5 1.0 H A:8PQ402 4.9 73.5 0.4 O A:HOH762 5.0 39.4 1.0

C.Siefker, A.Heine, G.Klebe. A Crystallographic Study with Camp-Dependent Protein Kinase A To Be Published.