Chlorine in PDB 2ilp: Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate

All present enzymatic activity of Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate:
3.4.24.69;

The structure of Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate, PDB code: 2ilp 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)	50.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.656, 67.694, 98.396, 90.00, 106.53, 90.00
R / Rfree (%)	17.3 / 21.6

The structure of Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate (pdb code 2ilp). 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 Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate, PDB code: 2ilp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:46.0 occ:1.00 CL1 A:GB5600 0.0 46.0 1.0 C4 A:GB5600 1.5 47.0 1.0 C3 A:GB5600 2.5 47.4 1.0 C5 A:GB5600 2.5 46.4 1.0 CG1 A:VAL70 3.4 47.6 1.0 CG A:PHE194 3.4 30.6 1.0 CB A:PHE194 3.5 30.1 1.0 CD1 A:PHE194 3.7 31.7 1.0 C6 A:GB5600 3.8 46.4 1.0 C2 A:GB5600 3.8 47.8 1.0 CD2 A:PHE194 3.9 32.7 1.0 CD1 A:ILE161 4.2 39.0 1.0 CD2 A:PHE369 4.3 42.5 1.0 C1 A:GB5600 4.3 47.1 1.0 CE1 A:PHE194 4.4 31.7 1.0 CE2 A:PHE369 4.6 43.5 1.0 CE2 A:PHE194 4.6 32.1 1.0 CB A:VAL70 4.6 46.9 1.0 CG A:PHE369 4.6 40.9 1.0 CG2 A:VAL70 4.7 47.0 1.0 O A:ASP370 4.8 43.4 1.0 CZ A:PHE194 4.8 32.2 1.0 CG1 A:ILE161 5.0 37.5 1.0 CA A:PHE194 5.0 29.5 1.0

Chlorine binding site 2 out of 2 in the Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:40.8 occ:1.00 CL1 B:GB5600 0.0 40.8 1.0 C4 B:GB5600 1.5 42.8 1.0 C3 B:GB5600 2.5 42.5 1.0 C5 B:GB5600 2.5 42.1 1.0 CB B:PHE194 3.5 30.7 1.0 CG B:PHE194 3.5 30.2 1.0 CD1 B:PHE194 3.8 33.1 1.0 C6 B:GB5600 3.8 43.0 1.0 C2 B:GB5600 3.8 43.9 1.0 CG1 B:VAL70 3.9 45.7 1.0 CD2 B:PHE369 4.0 40.3 1.0 CD2 B:PHE194 4.1 32.2 1.0 CE2 B:PHE369 4.1 41.3 1.0 CG1 B:ILE161 4.1 38.5 1.0 CB B:VAL70 4.2 45.2 1.0 C1 B:GB5600 4.4 43.2 1.0 CE1 B:PHE194 4.6 30.1 1.0 CG B:PHE369 4.6 38.8 1.0 CZ B:PHE369 4.7 40.7 1.0 CG2 B:ILE161 4.7 37.9 1.0 CE2 B:PHE194 4.8 31.3 1.0 CG2 B:VAL70 4.8 45.0 1.0 O B:ASP370 4.9 39.1 1.0 O B:VAL70 5.0 44.3 1.0 CZ B:PHE194 5.0 32.6 1.0

N.R.Silvaggi, G.E.Boldt, M.S.Hixon, J.P.Kennedy, S.Tzipori, K.D.Janda, K.N.Allen. Structures of Clostridium Botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility. Chem.Biol. V. 14 533 2007.
ISSN: ISSN 1074-5521
PubMed: 17524984
DOI: 10.1016/J.CHEMBIOL.2007.03.014