Chlorine in PDB 7n18: Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid, PDB code: 7n18 was solved by N.R.Silvaggi, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.91 / 2.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.99, 67.292, 97.487, 90, 105.15, 90
R / Rfree (%)	15.8 / 19.6

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid (pdb code 7n18). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid, PDB code: 7n18:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:50.0 occ:0.92 CL4 B:C7I502 0.0 50.0 0.9 CL4 B:C8I503 0.5 50.3 0.1 C4 B:C8I503 1.3 45.6 0.1 C4 B:C7I502 1.8 45.8 0.9 C3 B:C8I503 2.2 43.0 0.1 C5 B:C8I503 2.5 44.3 0.1 C3 B:C7I502 2.7 42.5 0.9 C5 B:C7I502 2.9 43.9 0.9 HB3 B:PHE194 3.2 38.6 1.0 HB2 B:PHE194 3.4 38.6 1.0 CG B:PHE194 3.5 30.1 1.0 CB B:PHE194 3.5 32.2 1.0 HE2 B:PHE369 3.6 68.1 1.0 CD2 B:PHE194 3.7 27.6 1.0 C2 B:C8I503 3.7 40.1 0.1 C6 B:C8I503 3.7 42.2 0.1 CE2 B:PHE369 3.8 56.8 1.0 HD2 B:PHE194 3.8 33.1 1.0 HD2 B:PHE369 3.8 69.3 1.0 HD12 B:ILE161 3.9 55.3 1.0 CD2 B:PHE369 3.9 57.8 1.0 HG11 B:VAL70 4.0 69.3 1.0 CD1 B:PHE194 4.0 39.7 1.0 HG12 B:VAL70 4.1 69.3 1.0 C6 B:C7I502 4.1 42.0 0.9 C2 B:C7I502 4.2 40.5 0.9 C1 B:C8I503 4.2 40.4 0.1 HD1 B:PHE194 4.2 47.7 1.0 HB B:ILE161 4.3 32.3 1.0 CE2 B:PHE194 4.3 35.8 1.0 CG1 B:VAL70 4.5 57.8 1.0 CZ B:PHE369 4.5 64.0 1.0 HG22 B:VAL373 4.5 39.2 1.0 HG13 B:ILE161 4.5 37.8 1.0 CE1 B:PHE194 4.6 35.8 1.0 CD1 B:ILE161 4.7 46.1 1.0 C1 B:C7I502 4.7 40.9 0.9 CG B:PHE369 4.7 57.2 1.0 HD11 B:ILE161 4.8 55.3 1.0 CZ B:PHE194 4.8 34.4 1.0 HZ B:PHE369 4.8 76.8 1.0 HE2 B:PHE194 4.8 43.0 1.0 HG13 B:VAL70 4.9 69.3 1.0 CG1 B:ILE161 5.0 31.5 1.0

Chlorine binding site 2 out of 2 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:50.3 occ:0.08 CL4 B:C8I503 0.0 50.3 0.1 CL4 B:C7I502 0.5 50.0 0.9 C4 B:C8I503 1.8 45.6 0.1 C4 B:C7I502 2.3 45.8 0.9 C3 B:C8I503 2.7 43.0 0.1 C5 B:C8I503 2.9 44.3 0.1 HB3 B:PHE194 3.1 38.6 1.0 C3 B:C7I502 3.2 42.5 0.9 HB2 B:PHE194 3.2 38.6 1.0 C5 B:C7I502 3.3 43.9 0.9 HE2 B:PHE369 3.4 68.1 1.0 CB B:PHE194 3.5 32.2 1.0 HG11 B:VAL70 3.6 69.3 1.0 CG B:PHE194 3.6 30.1 1.0 HD2 B:PHE369 3.6 69.3 1.0 CE2 B:PHE369 3.6 56.8 1.0 HD12 B:ILE161 3.7 55.3 1.0 CD2 B:PHE369 3.7 57.8 1.0 HG12 B:VAL70 3.8 69.3 1.0 CD2 B:PHE194 3.9 27.6 1.0 HD2 B:PHE194 4.1 33.1 1.0 CD1 B:PHE194 4.1 39.7 1.0 CG1 B:VAL70 4.1 57.8 1.0 C6 B:C8I503 4.2 42.2 0.1 C2 B:C8I503 4.2 40.1 0.1 HG22 B:VAL373 4.2 39.2 1.0 HD1 B:PHE194 4.3 47.7 1.0 HB B:ILE161 4.4 32.3 1.0 CZ B:PHE369 4.5 64.0 1.0 CD1 B:ILE161 4.5 46.1 1.0 HG13 B:VAL70 4.5 69.3 1.0 HD11 B:ILE161 4.5 55.3 1.0 HG13 B:ILE161 4.6 37.8 1.0 C6 B:C7I502 4.6 42.0 0.9 C2 B:C7I502 4.7 40.5 0.9 CG B:PHE369 4.7 57.2 1.0 CE2 B:PHE194 4.7 35.8 1.0 C1 B:C8I503 4.7 40.4 0.1 HZ B:PHE369 4.8 76.8 1.0 O B:ASP370 4.8 56.3 1.0 CE1 B:PHE194 4.8 35.8 1.0 CG1 B:ILE161 4.9 31.5 1.0 CA B:PHE194 5.0 21.7 1.0 HB2 B:PHE369 5.0 62.9 1.0

L.D.Turner, A.L.Nielsen, L.Lin, A.J.Campedelli, J.S.Chen, N.R.Silvaggi, K.N.Allen, S.Pellett, K.D.Janda. Structure-Based Drug Design of Chiral Inhibitors For the Inhibition of Botulinum Neurotoxin A To Be Published.