Zinc 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:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Clostridium Botulinum Serotype A Light Chain Inhibited By 4- Chlorocinnamic Hydroxamate, PDB code: 2ilp:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn500 b:32.7 occ:1.00 OE1 A:GLU262 1.9 30.3 1.0 NE2 A:HIS223 2.0 27.8 1.0 NE2 A:HIS227 2.1 29.1 1.0 O14 A:GB5600 2.1 41.8 1.0 O12 A:GB5600 2.5 46.3 1.0 CD A:GLU262 2.7 31.8 1.0 OE2 A:GLU262 2.8 34.1 1.0 CD2 A:HIS223 2.9 30.9 1.0 N13 A:GB5600 3.0 46.5 1.0 CD2 A:HIS227 3.0 29.2 1.0 CE1 A:HIS223 3.1 31.1 1.0 CE1 A:HIS227 3.1 32.0 1.0 C11 A:GB5600 3.2 47.5 1.0 OE1 A:GLU224 4.0 41.1 1.0 CG A:HIS223 4.1 29.8 1.0 ND1 A:HIS223 4.1 29.1 1.0 CG A:GLU262 4.2 29.6 1.0 ND1 A:HIS227 4.2 29.2 1.0 CG A:HIS227 4.2 28.2 1.0 O A:HOH644 4.3 27.5 1.0 OH A:TYR366 4.4 31.8 1.0 CE2 A:TYR366 4.6 29.6 1.0 C10 A:GB5600 4.6 47.3 1.0 OE2 A:GLU224 4.7 40.4 1.0 CD A:GLU224 4.7 35.1 1.0 CB A:GLU262 4.7 28.8 1.0 CG2 A:THR265 4.8 26.1 1.0 CA A:GLU262 4.8 28.6 1.0 CZ A:TYR366 4.9 30.3 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn500 b:33.5 occ:1.00 O14 B:GB5600 2.0 39.3 1.0 OE2 B:GLU262 2.0 32.9 1.0 NE2 B:HIS223 2.0 31.2 1.0 NE2 B:HIS227 2.1 27.1 1.0 O12 B:GB5600 2.6 43.7 1.0 CD B:GLU262 2.7 34.2 1.0 OE1 B:GLU262 2.7 38.5 1.0 N13 B:GB5600 2.9 45.7 1.0 CD2 B:HIS223 3.0 30.5 1.0 CE1 B:HIS227 3.0 30.9 1.0 CE1 B:HIS223 3.1 31.4 1.0 CD2 B:HIS227 3.1 30.6 1.0 C11 B:GB5600 3.2 45.1 1.0 OE1 B:GLU224 3.9 39.5 1.0 CG B:GLU262 4.1 32.1 1.0 ND1 B:HIS223 4.2 30.3 1.0 O B:HOH721 4.2 26.3 1.0 CG B:HIS223 4.2 31.3 1.0 ND1 B:HIS227 4.2 28.6 1.0 CG B:HIS227 4.3 29.5 1.0 OH B:TYR366 4.4 36.6 1.0 CE2 B:TYR366 4.6 34.8 1.0 C10 B:GB5600 4.6 45.0 1.0 CD B:GLU224 4.6 37.1 1.0 OE2 B:GLU224 4.7 40.6 1.0 CB B:GLU262 4.8 30.7 1.0 CA B:GLU262 4.8 30.2 1.0 CZ B:TYR366 4.9 35.5 1.0 CG2 B:THR265 4.9 28.7 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