Chlorine in PDB 5n32: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate:
2.7.11.11;

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate, PDB code: 5n32 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)	45.55 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.635, 72.327, 108.531, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 21.4

The binding sites of Chlorine atom in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate (pdb code 5n32). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate, PDB code: 5n32:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:50.6 occ:1.00 CL A:8K5401 0.0 50.6 1.0 C5 A:8K5401 1.7 62.3 1.0 C4 A:8K5401 2.7 71.1 1.0 C6 A:8K5401 2.7 70.3 1.0 H7 A:8K5401 2.8 85.3 1.0 H8 A:8K5401 2.8 84.3 1.0 H A:VAL123 3.0 35.6 1.0 HB3 A:ALA70 3.0 34.8 1.0 O A:GLU121 3.1 28.0 1.0 HB2 A:ALA70 3.1 34.8 1.0 HD13 A:LEU173 3.2 38.3 1.0 HD11 A:LEU173 3.2 38.3 1.0 HA A:TYR122 3.3 36.7 1.0 HG23 A:VAL123 3.4 36.1 1.0 CB A:ALA70 3.4 29.0 1.0 HG21 A:VAL104 3.5 45.9 1.0 CD1 A:LEU173 3.5 31.9 1.0 HD12 A:LEU173 3.5 38.3 1.0 HB1 A:ALA70 3.6 34.8 1.0 N A:VAL123 3.7 29.7 1.0 HB A:VAL123 3.8 35.0 1.0 HD1 A:TYR122 3.9 35.5 1.0 C3 A:8K5401 4.0 77.6 1.0 C7 A:8K5401 4.0 76.8 1.0 HB2 A:MET120 4.1 49.9 1.0 CA A:TYR122 4.1 30.6 1.0 CG2 A:VAL123 4.2 30.1 1.0 C A:GLU121 4.2 30.8 1.0 HE3 A:MET120 4.2 83.7 1.0 HG23 A:VAL104 4.3 45.9 1.0 CG2 A:VAL104 4.3 38.2 1.0 HG1 A:THR183 4.3 31.8 1.0 CB A:VAL123 4.4 29.2 1.0 HG21 A:VAL123 4.4 36.1 1.0 C A:TYR122 4.4 30.1 1.0 C2 A:8K5401 4.5 79.8 1.0 N A:TYR122 4.6 31.1 1.0 CA A:VAL123 4.6 29.3 1.0 HB3 A:MET120 4.6 49.9 1.0 CD1 A:TYR122 4.7 29.6 1.0 H A:ALA70 4.8 35.2 1.0 HB A:THR183 4.8 30.6 1.0 CB A:MET120 4.8 41.6 1.0 H9 A:8K5401 4.8 92.2 1.0 H6 A:8K5401 4.8 93.1 1.0 CA A:ALA70 4.8 30.2 1.0 HG11 A:VAL57 4.8 39.3 1.0 HE1 A:MET120 4.9 83.7 1.0 CE A:MET120 4.9 69.7 1.0 HG22 A:VAL104 4.9 45.9 1.0 HG22 A:VAL123 5.0 36.1 1.0 CG A:LEU173 5.0 29.1 1.0 OG1 A:THR183 5.0 26.5 1.0

Chlorine binding site 2 out of 2 in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 4-Chlorobenzyl Carbamimidothioate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:61.1 occ:1.00 CL A:8K5402 0.0 61.1 1.0 C5 A:8K5402 1.7 70.3 1.0 C4 A:8K5402 2.7 76.4 1.0 C6 A:8K5402 2.7 76.4 1.0 H7 A:8K5402 2.8 91.6 1.0 H8 A:8K5402 2.8 91.7 1.0 HD22 A:LEU82 3.2 77.0 1.0 HD13 A:LEU82 3.5 72.0 1.0 C3 A:8K5402 4.0 80.4 1.0 C7 A:8K5402 4.0 80.3 1.0 CD2 A:LEU82 4.0 64.2 1.0 HD21 A:LEU82 4.1 77.0 1.0 CD1 A:LEU82 4.2 60.0 1.0 HD11 A:LEU82 4.3 72.0 1.0 C2 A:8K5402 4.5 79.9 1.0 HB3 A:LEU82 4.5 80.2 1.0 CG A:LEU82 4.7 63.3 1.0 HD23 A:LEU82 4.7 77.0 1.0 H9 A:8K5402 4.8 96.4 1.0 H6 A:8K5402 4.8 96.5 1.0

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