Zinc in PDB 4hev: Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate

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

The structure of Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate, PDB code: 4hev 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)	40.47 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.601, 67.632, 99.408, 90.00, 106.13, 90.00
R / Rfree (%)	20.2 / 24.8

The binding sites of Zinc atom in the Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane Hydroxamate (pdb code 4hev). 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 Adamantane Hydroxamate, PDB code: 4hev:
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 Adamantane 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 Adamantane Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:51.2 occ:1.00 OE1 A:GLU262 2.0 58.3 1.0 O28 A:AXM502 2.2 59.7 1.0 NE2 A:HIS223 2.3 46.3 1.0 NE2 A:HIS227 2.3 49.1 1.0 O30 A:AXM502 2.3 55.8 1.0 CD A:GLU262 2.7 56.3 1.0 OE2 A:GLU262 2.7 59.0 1.0 C27 A:AXM502 2.9 59.1 1.0 CD2 A:HIS223 3.0 46.3 1.0 CD2 A:HIS227 3.0 51.6 1.0 N29 A:AXM502 3.0 56.8 1.0 CE1 A:HIS227 3.4 53.5 1.0 CE1 A:HIS223 3.4 46.7 1.0 OE2 A:GLU224 3.9 50.8 1.0 O A:HOH618 4.1 36.4 1.0 CG A:GLU262 4.2 57.2 1.0 OH A:TYR366 4.2 44.4 1.0 CG A:HIS223 4.2 42.7 1.0 CG A:HIS227 4.3 52.2 1.0 C26 A:AXM502 4.4 60.6 1.0 ND1 A:HIS227 4.4 54.5 1.0 ND1 A:HIS223 4.4 45.9 1.0 CE1 A:TYR366 4.5 43.3 1.0 CD A:GLU224 4.7 47.9 1.0 CB A:GLU262 4.8 59.6 1.0 CZ A:TYR366 4.8 43.0 1.0 OE1 A:GLU224 4.9 42.8 1.0 C4 A:AXM502 5.0 60.5 1.0 CA A:GLU262 5.0 58.3 1.0

Zinc binding site 2 out of 2 in the Clostridium Botulinum Serotype A Light Chain Inhibited By Adamantane 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 Adamantane Hydroxamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn501 b:49.3 occ:1.00 OE1 B:GLU262 2.1 55.7 1.0 O28 B:AXM502 2.1 59.6 1.0 O30 B:AXM502 2.2 50.0 1.0 NE2 B:HIS223 2.2 45.0 1.0 NE2 B:HIS227 2.3 47.7 1.0 OE2 B:GLU262 2.7 52.2 1.0 CD B:GLU262 2.7 56.0 1.0 C27 B:AXM502 2.9 52.7 1.0 N29 B:AXM502 2.9 49.0 1.0 CD2 B:HIS223 3.0 42.7 1.0 CD2 B:HIS227 3.1 47.4 1.0 CE1 B:HIS223 3.4 48.0 1.0 CE1 B:HIS227 3.4 46.4 1.0 OE2 B:GLU224 4.0 45.4 1.0 O B:HOH636 4.1 55.5 1.0 CG B:HIS223 4.2 45.7 1.0 CG B:GLU262 4.2 56.7 1.0 CG B:HIS227 4.3 48.8 1.0 C26 B:AXM502 4.3 53.5 1.0 OH B:TYR366 4.4 44.3 1.0 ND1 B:HIS223 4.4 50.6 1.0 ND1 B:HIS227 4.4 48.1 1.0 CE1 B:TYR366 4.6 50.6 1.0 CD B:GLU224 4.8 42.9 1.0 CB B:GLU262 4.8 57.2 1.0 OE1 B:GLU224 4.9 43.3 1.0 C9 B:AXM502 4.9 56.0 1.0 CZ B:TYR366 4.9 51.5 1.0

P.Silhar, N.R.Silvaggi, S.Pellett, E.A.Johnson, K.N.Allen, K.D.Janda. Evaluation of Adamantane Hydroxamates As Botulinum Neurotoxin Inhibitors: Synthesis, Crystallography, Modeling, Kinetic and Cellular Based Studies. Bioorg.Med.Chem. V. 21 1344 2013.
ISSN: ISSN 0968-0896
PubMed: 23340139
DOI: 10.1016/J.BMC.2012.12.001