Chlorine in PDB 6xce: Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53

All present enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53:
3.4.24.69;

The structure of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53, PDB code: 6xce was solved by M.A.Tararina, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.55 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	50.062, 66.502, 65.107, 90.00, 98.42, 90.00
R / Rfree (%)	25.7 / 31

The binding sites of Chlorine atom in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53 (pdb code 6xce). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53, PDB code: 6xce:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:53.1 occ:1.00 CL07 A:UZM501 0.0 53.1 1.0 C06 A:UZM501 1.8 38.8 1.0 C08 A:UZM501 2.7 43.3 1.0 C05 A:UZM501 2.8 36.7 1.0 C04 A:UZM501 3.1 41.2 0.0 NH2 A:ARG363 3.7 34.8 1.0 CG A:HIS223 3.8 24.0 1.0 CG2 A:THR220 3.8 18.8 1.0 CD2 A:HIS223 3.9 31.5 1.0 C03 A:UZM501 3.9 46.1 1.0 C09 A:UZM501 4.0 45.1 1.0 C12 A:UZM501 4.1 40.8 1.0 C02 A:UZM501 4.1 42.4 1.0 O A:HOH605 4.2 36.9 1.0 CB A:HIS223 4.2 23.1 1.0 ND1 A:HIS223 4.2 33.3 1.0 OG1 A:THR220 4.2 26.6 1.0 CA A:THR220 4.2 18.2 1.0 NE2 A:HIS223 4.3 32.4 1.0 C13 A:UZM501 4.3 39.9 0.0 CB A:THR220 4.3 23.1 1.0 O01 A:UZM501 4.4 42.8 1.0 O A:THR220 4.4 15.2 1.0 CE1 A:HIS223 4.5 31.8 1.0 CZ A:ARG363 4.5 34.6 1.0 C11 A:UZM501 4.6 42.5 1.0 N18 A:UZM501 4.6 43.1 1.0 OE1 A:GLU351 4.8 26.9 1.0 NH1 A:ARG363 4.8 40.2 1.0 C A:THR220 4.8 17.3 1.0

Chlorine binding site 2 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 53 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:47.6 occ:1.00 CL10 A:UZM501 0.0 47.6 1.0 C09 A:UZM501 1.8 45.1 1.0 C08 A:UZM501 2.8 43.3 1.0 C11 A:UZM501 2.8 42.5 1.0 O A:HOH643 2.9 24.9 1.0 OG1 A:THR215 3.2 25.9 1.0 CB A:PHE194 3.8 33.9 1.0 NH1 A:ARG363 3.9 40.2 1.0 OD1 A:ASP370 4.0 37.8 1.0 C12 A:UZM501 4.0 40.8 1.0 C06 A:UZM501 4.1 38.8 1.0 CB A:THR215 4.1 30.3 1.0 CD A:ARG363 4.2 28.9 1.0 CG A:PHE194 4.3 46.4 1.0 CZ A:ARG363 4.3 34.6 1.0 CG2 A:THR215 4.3 20.8 1.0 NE A:ARG363 4.5 30.8 1.0 CD2 A:PHE194 4.5 45.8 1.0 C05 A:UZM501 4.6 36.7 1.0 CG A:ARG363 4.7 27.3 1.0 CA A:PHE194 5.0 32.2 1.0

L.Lin, M.E.Olson, T.Sugane, L.D.Turner, M.A.Tararina, A.L.Nielsen, E.K.Kurbanov, S.Pellett, E.A.Johnson, S.M.Cohen, K.N.Allen, K.D.Janda. Catch and Anchor Approach to Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem. V. 63 11100 2020.
ISSN: ISSN 0022-2623
PubMed: 32886509
DOI: 10.1021/ACS.JMEDCHEM.0C01006