Chlorine in PDB 5mb7: Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration

All present enzymatic activity of Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration:
3.4.23.22;

The structure of Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration, PDB code: 5mb7 was solved by N.Radeva, 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)	18.93 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.398, 72.858, 52.710, 90.00, 109.46, 90.00
R / Rfree (%)	12.9 / 15

The binding sites of Chlorine atom in the Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration (pdb code 5mb7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration, PDB code: 5mb7:

Chlorine binding site 1 out of 1 in the Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocktail Experiment B: Fragments 224 and 236 at 50MM Concentration within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl332 b:41.1 occ:0.80 CL A:4AV332 0.0 41.1 0.8 C7 A:4AV332 1.7 39.1 0.8 C6 A:4AV332 2.7 38.5 0.8 C2 A:4AV332 2.7 37.8 0.8 HD12 A:ILE122 3.0 15.2 1.0 C1 A:4AV332 3.0 36.6 0.8 HD1 A:PHE116 3.4 15.2 1.0 HB3 A:ASP119 3.5 23.0 1.0 HA A:PHE116 3.6 15.1 1.0 OD2 A:ASP119 3.6 26.3 1.0 HD13 A:ILE122 3.6 15.2 1.0 HE1 A:PHE116 3.7 16.9 1.0 HB2 A:ASP119 3.7 23.0 1.0 C A:4AV332 3.8 35.4 0.8 CD1 A:ILE122 3.8 12.6 1.0 CD1 A:PHE116 3.8 12.7 1.0 CE1 A:PHE116 3.9 14.1 1.0 CB A:ASP119 3.9 19.2 1.0 N A:4AV332 3.9 35.8 0.8 O A:SER115 4.0 16.2 1.0 C5 A:4AV332 4.0 38.1 0.8 C3 A:4AV332 4.0 37.6 0.8 HG21 A:ILE122 4.0 12.8 1.0 HB A:ILE122 4.1 11.7 1.0 O A:HOH760 4.2 13.3 1.0 CG A:ASP119 4.2 23.0 1.0 HD11 A:ILE122 4.3 15.2 1.0 C4 A:4AV332 4.5 37.6 0.8 CA A:PHE116 4.6 12.6 1.0 C A:SER115 4.6 16.1 1.0 O A:HOH787 4.6 35.1 1.0 CB A:ILE122 4.7 9.7 1.0 CG A:PHE116 4.7 12.7 1.0 CG2 A:ILE122 4.7 10.7 1.0 CG1 A:ILE122 4.8 11.3 1.0 N A:PHE116 4.9 13.3 1.0 HB2 A:SER115 5.0 25.0 1.0 CZ A:PHE116 5.0 14.1 1.0

N.Radeva, A.Heine, G.Klebe. Comparison of Cocktail Versus Single Soaking Experiments To Be Published.