Chlorine in PDB 5n3t: Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 5-Chlorothiophene-2-Sulfonamide

All present enzymatic activity of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 5-Chlorothiophene-2-Sulfonamide:
2.7.11.11;

The structure of Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 5-Chlorothiophene-2-Sulfonamide, PDB code: 5n3t 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)	45.58 / 1.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.548, 97.588, 71.602, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 15.7

The binding sites of Chlorine atom in the Camp-Dependent Protein Kinase A From Cricetulus Griseus in Complex with Fragment Like Molecule 5-Chlorothiophene-2-Sulfonamide (pdb code 5n3t). 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 5-Chlorothiophene-2-Sulfonamide, PDB code: 5n3t:
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 5-Chlorothiophene-2-Sulfonamide


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 5-Chlorothiophene-2-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.5 occ:0.74 CL A:8K2401 0.0 27.5 0.7 C3 A:8K2401 1.7 27.0 0.7 C2 A:8K2401 2.7 28.3 0.7 HB2 A:ARG45 2.9 19.0 1.0 S1 A:8K2401 3.0 26.1 0.7 H3 A:8K2401 3.0 33.9 0.7 HG12 A:VAL60 3.1 12.7 1.0 HD11 A:LEU40 3.1 16.5 1.0 HG11 A:VAL60 3.2 12.7 1.0 HA A:ARG45 3.5 13.7 1.0 HD12 A:LEU40 3.5 16.5 1.0 CG1 A:VAL60 3.6 10.6 1.0 HB2 A:PHE43 3.6 13.1 1.0 CB A:ARG45 3.8 15.8 1.0 CD1 A:LEU40 3.8 13.8 1.0 N A:ARG45 3.9 10.7 1.0 CA A:ARG45 3.9 11.4 1.0 C1 A:8K2401 3.9 29.4 0.7 HE1 A:MET71 4.0 17.7 1.0 HD12 A:ILE335 4.0 31.4 1.0 H A:ARG45 4.1 12.8 1.0 C A:8K2401 4.1 29.7 0.7 HD13 A:ILE335 4.1 31.4 1.0 HB3 A:PHE43 4.1 13.1 1.0 HB A:VAL60 4.1 11.4 1.0 C A:ASP44 4.2 9.9 1.0 SD A:MET71 4.2 13.9 1.0 HB3 A:ARG45 4.3 19.0 1.0 HG13 A:VAL60 4.3 12.7 1.0 CB A:PHE43 4.3 10.9 1.0 O A:ASP44 4.4 10.5 1.0 HD13 A:LEU40 4.4 16.5 1.0 HG A:LEU40 4.5 15.7 1.0 CD1 A:ILE335 4.5 26.2 1.0 O A:PHE43 4.5 11.6 1.0 CB A:VAL60 4.5 9.5 1.0 HG3 A:ARG45 4.5 20.8 1.0 CE A:MET71 4.5 14.7 1.0 HE3 A:MET71 4.7 17.7 1.0 C A:PHE43 4.7 9.9 1.0 CG A:ARG45 4.7 17.4 1.0 HD11 A:ILE335 4.7 31.4 1.0 HD11 A:ILE73 4.7 17.7 1.0 CG A:LEU40 4.7 13.1 1.0 HD2 A:ARG45 4.8 22.3 1.0 HA A:ASP44 4.8 12.5 1.0 O A:LEU40 4.9 11.2 1.0 H2 A:8K2401 4.9 35.2 0.7 HG3 A:MET58 4.9 18.5 1.0 CA A:ASP44 4.9 10.4 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 5-Chlorothiophene-2-Sulfonamide


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 5-Chlorothiophene-2-Sulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:35.8 occ:0.74 CL A:8K2402 0.0 35.8 0.7 C3 A:8K2402 1.7 33.1 0.7 C2 A:8K2402 2.7 33.1 0.7 HG3 A:PRO313 2.8 23.2 1.0 S1 A:8K2402 3.0 30.1 0.7 HB2 A:PRO141 3.0 11.7 1.0 H3 A:8K2402 3.0 39.7 0.7 HB3 A:PRO141 3.3 11.7 1.0 HA A:HIS142 3.3 11.4 1.0 O A:PRO141 3.4 9.5 1.0 C A:PRO141 3.4 8.7 1.0 O2P A:SEP139 3.5 14.0 1.0 CB A:PRO141 3.5 9.8 1.0 N A:HIS142 3.7 9.3 1.0 HB3 A:PRO313 3.7 24.3 1.0 CG A:PRO313 3.7 19.3 1.0 HB2 A:PHE145 3.8 12.6 1.0 C1 A:8K2402 3.9 31.9 0.7 CA A:HIS142 3.9 9.5 1.0 CA A:PRO141 4.0 9.3 1.0 H A:HIS142 4.1 11.1 1.0 C A:8K2402 4.1 30.8 0.7 CB A:PRO313 4.2 20.2 1.0 HA A:PRO313 4.2 21.9 1.0 O A:HOH529 4.2 32.7 1.0 HG2 A:PRO313 4.2 23.2 1.0 HD3 A:PRO313 4.3 22.4 1.0 HB2 A:HIS142 4.3 11.4 1.0 HA A:PRO141 4.4 11.2 1.0 HB3 A:PHE145 4.5 12.6 1.0 CD A:PRO313 4.5 18.7 1.0 CB A:PHE145 4.6 10.5 1.0 CA A:PRO313 4.6 18.2 1.0 CB A:HIS142 4.7 9.5 1.0 N A:PRO313 4.9 18.0 1.0 H A:PHE145 4.9 10.8 1.0 H2 A:8K2402 4.9 38.3 0.7 CG A:PRO141 4.9 10.4 1.0 P A:SEP139 5.0 12.7 1.0

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