Zinc in PDB 4ej5: Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type:
3.4.24.69;

The structure of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type, PDB code: 4ej5 was solved by E.A.Stura, L.Vera, V.Dive, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.17 / 1.87
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.950, 66.370, 64.720, 90.00, 98.24, 90.00
R / Rfree (%)	16.1 / 20.8

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type (pdb code 4ej5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type, PDB code: 4ej5:

Zinc binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Bont/A Wild-Type within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:15.9 occ:1.00 O A:HOH944 2.1 13.3 1.0 NE2 A:HIS223 2.1 12.3 1.0 OE2 A:GLU262 2.1 15.8 1.0 NE2 A:HIS227 2.1 12.1 1.0 OE1 A:GLU262 2.6 16.8 1.0 CD A:GLU262 2.7 16.0 1.0 O A:HOH935 2.9 32.3 1.0 CD2 A:HIS223 3.0 13.3 1.0 CD2 A:HIS227 3.0 11.4 1.0 CE1 A:HIS223 3.1 12.4 1.0 CE1 A:HIS227 3.2 11.2 1.0 CG A:HIS223 4.2 10.8 1.0 CG A:HIS227 4.2 15.0 1.0 CG A:GLU262 4.2 18.8 1.0 ND1 A:HIS223 4.2 12.2 1.0 ND1 A:HIS227 4.2 12.2 1.0 OE2 A:GLU224 4.2 18.2 1.0 O A:HOH710 4.3 15.8 1.0 OH A:TYR366 4.3 17.2 1.0 CE1 A:TYR366 4.4 18.8 1.0 CZ A:TYR366 4.7 17.8 1.0 CG2 A:THR265 4.8 10.6 1.0 CB A:GLU262 4.8 15.6 1.0 OE1 A:GLU224 4.8 16.0 1.0 CD A:GLU224 4.9 14.4 1.0 O A:HOH941 4.9 29.8 1.0 CA A:GLU262 5.0 14.2 1.0

E.A.Stura, L.Le Roux, K.Guitot, S.Garcia, S.Bregant, F.Beau, L.Vera, G.Collet, D.Ptchelkine, H.Bakirci, V.Dive. Structural Framework For Covalent Inhibition of Clostridium Botulinum Neurotoxin A By Targeting CYS165. J.Biol.Chem. V. 287 33607 2012.
ISSN: ISSN 0021-9258
PubMed: 22869371
DOI: 10.1074/JBC.M112.396697