Zinc in PDB 2ima: Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate

All present enzymatic activity of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate:
3.4.24.69;

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate, PDB code: 2ima 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 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.445, 67.257, 98.194, 90.00, 106.53, 90.00
R / Rfree (%)	18.9 / 23.7

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

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

Zinc binding site 1 out of 2 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic 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 Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:37.6 occ:1.00 OE1 A:GLU262 1.9 31.3 1.0 NE2 A:HIS223 2.0 33.5 1.0 NE2 A:HIS227 2.1 34.4 1.0 O14 A:GB4600 2.1 45.1 1.0 O12 A:GB4600 2.4 53.6 1.0 CD A:GLU262 2.6 34.1 1.0 OE2 A:GLU262 2.6 33.3 1.0 CD2 A:HIS223 2.9 34.9 1.0 CE1 A:HIS223 3.0 34.9 1.0 CD2 A:HIS227 3.0 30.1 1.0 N13 A:GB4600 3.0 52.7 1.0 C11 A:GB4600 3.1 53.2 1.0 CE1 A:HIS227 3.2 35.4 1.0 OE1 A:GLU224 4.0 42.7 1.0 CG A:GLU262 4.1 31.5 1.0 ND1 A:HIS223 4.1 33.4 1.0 CG A:HIS223 4.1 34.8 1.0 CG A:HIS227 4.2 31.4 1.0 ND1 A:HIS227 4.2 29.1 1.0 O A:HOH1405 4.2 36.3 1.0 OH A:TYR366 4.4 32.3 1.0 CE2 A:TYR366 4.5 29.0 1.0 C10 A:GB4600 4.6 53.8 1.0 CB A:GLU262 4.7 31.8 1.0 CD A:GLU224 4.7 39.0 1.0 CA A:GLU262 4.7 31.9 1.0 OE2 A:GLU224 4.8 38.1 1.0 CZ A:TYR366 4.9 30.8 1.0 CG2 A:THR265 4.9 30.1 1.0

Zinc binding site 2 out of 2 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic 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 Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn500 b:36.1 occ:1.00 OE2 B:GLU262 1.9 33.1 1.0 O14 B:GB4600 2.0 42.1 1.0 NE2 B:HIS223 2.0 31.7 1.0 NE2 B:HIS227 2.1 32.3 1.0 CD B:GLU262 2.6 33.3 1.0 OE1 B:GLU262 2.6 36.8 1.0 O12 B:GB4600 2.7 50.7 1.0 CD2 B:HIS223 2.9 34.5 1.0 CD2 B:HIS227 3.0 33.0 1.0 N13 B:GB4600 3.0 50.5 1.0 CE1 B:HIS223 3.0 34.7 1.0 CE1 B:HIS227 3.2 33.7 1.0 C11 B:GB4600 3.3 50.2 1.0 CG B:GLU262 4.1 31.1 1.0 CG B:HIS223 4.1 34.5 1.0 ND1 B:HIS223 4.1 33.9 1.0 OE1 B:GLU224 4.1 43.9 1.0 CG B:HIS227 4.2 32.6 1.0 ND1 B:HIS227 4.2 35.4 1.0 OH B:TYR366 4.4 36.0 1.0 OE2 B:GLU224 4.5 40.0 1.0 CE2 B:TYR366 4.6 34.3 1.0 CD B:GLU224 4.7 41.0 1.0 CB B:GLU262 4.7 31.3 1.0 C10 B:GB4600 4.7 51.0 1.0 CA B:GLU262 4.8 31.1 1.0 CG2 B:THR265 4.8 32.3 1.0 CZ B:TYR366 4.9 34.5 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