Zinc in PDB 7n18: Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid, PDB code: 7n18 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)	31.91 / 2.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.99, 67.292, 97.487, 90, 105.15, 90
R / Rfree (%)	15.8 / 19.6

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid (pdb code 7n18). 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 A Chiral Hydroxamic Acid, PDB code: 7n18:
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 A Chiral Hydroxamic Acid


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 A Chiral Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:24.6 occ:1.00 OE1 A:GLU262 2.1 27.0 1.0 NE2 A:HIS223 2.2 20.4 1.0 NE2 A:HIS227 2.3 20.7 1.0 OE2 A:GLU262 2.3 25.2 1.0 CD A:GLU262 2.5 26.5 1.0 O A:HOH618 2.6 30.3 1.0 CD2 A:HIS227 3.1 19.3 1.0 CD2 A:HIS223 3.1 23.1 1.0 HD2 A:HIS227 3.1 23.1 1.0 HD2 A:HIS223 3.1 27.8 1.0 CE1 A:HIS223 3.3 24.6 1.0 CE1 A:HIS227 3.4 22.2 1.0 HE1 A:HIS223 3.5 29.5 1.0 HE1 A:HIS227 3.6 26.6 1.0 HE1 A:TYR366 3.9 35.5 1.0 HA A:GLU262 4.0 31.2 1.0 CG A:GLU262 4.0 27.8 1.0 HG21 A:THR265 4.1 21.8 1.0 OH A:TYR366 4.2 29.7 1.0 OE2 A:GLU224 4.2 27.7 1.0 CG A:HIS223 4.3 18.0 1.0 O A:HOH724 4.3 21.2 1.0 CG A:HIS227 4.3 18.7 1.0 ND1 A:HIS223 4.3 20.5 1.0 ND1 A:HIS227 4.4 20.0 1.0 HG3 A:GLU262 4.5 33.3 1.0 HG2 A:GLU262 4.5 33.3 1.0 HB A:THR265 4.5 24.9 1.0 CE1 A:TYR366 4.6 29.6 1.0 HB3 A:GLU262 4.7 36.9 1.0 HH A:TYR366 4.7 35.6 1.0 CB A:GLU262 4.8 30.7 1.0 OE1 A:GLU224 4.8 22.6 1.0 CD A:GLU224 4.8 21.4 1.0 CZ A:TYR366 4.8 29.1 1.0 CA A:GLU262 4.8 26.1 1.0 CG2 A:THR265 4.8 18.2 1.0 HG22 A:THR265 4.9 21.8 1.0

Zinc binding site 2 out of 2 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By A Chiral Hydroxamic Acid


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 A Chiral Hydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn501 b:24.1 occ:1.00 O1 B:C7I502 1.9 26.8 0.9 OE1 B:GLU262 2.2 27.0 1.0 NE2 B:HIS227 2.2 21.4 1.0 NE2 B:HIS223 2.2 21.8 1.0 O2 B:C7I502 2.4 31.9 0.9 O1 B:C8I503 2.5 30.6 0.1 O2 B:C8I503 2.5 32.1 0.1 OE2 B:GLU262 2.5 27.8 1.0 CD B:GLU262 2.7 28.1 1.0 N1 B:C7I502 2.9 35.1 0.9 CD2 B:HIS223 3.0 17.3 1.0 CD2 B:HIS227 3.0 18.9 1.0 C9 B:C7I502 3.0 34.8 0.9 HD2 B:HIS223 3.1 20.8 1.0 HD2 B:HIS227 3.1 22.8 1.0 C9 B:C8I503 3.2 34.2 0.1 CE1 B:HIS227 3.3 22.4 1.0 CE1 B:HIS223 3.3 20.9 1.0 N1 B:C8I503 3.3 32.7 0.1 HE1 B:HIS227 3.5 26.8 1.0 HE1 B:HIS223 3.6 25.0 1.0 HH B:TYR366 3.7 38.3 1.0 HE1 B:TYR366 3.7 41.1 1.0 HG21 B:THR265 4.0 26.8 1.0 HA B:GLU262 4.1 34.4 1.0 CG B:GLU262 4.1 30.3 1.0 O B:HOH667 4.2 26.9 1.0 CG B:HIS227 4.2 18.8 1.0 OH B:TYR366 4.2 31.9 1.0 CG B:HIS223 4.2 20.4 1.0 ND1 B:HIS227 4.3 19.5 1.0 ND1 B:HIS223 4.3 20.8 1.0 OE1 B:GLU224 4.4 23.8 1.0 CE1 B:TYR366 4.4 34.3 1.0 C8 B:C7I502 4.4 37.9 0.9 HB B:THR265 4.5 26.4 1.0 HG2 B:GLU262 4.6 36.3 1.0 HG3 B:GLU262 4.6 36.3 1.0 HB3 B:GLU262 4.6 36.8 1.0 OE2 B:GLU224 4.6 33.3 1.0 CZ B:TYR366 4.7 32.6 1.0 CG2 B:THR265 4.7 22.3 1.0 HG22 B:THR265 4.7 26.8 1.0 C8 B:C8I503 4.7 36.9 0.1 C7A B:C7I502 4.8 35.3 0.9 C7 B:C7I502 4.8 39.6 0.9 CB B:GLU262 4.8 30.7 1.0 CD B:GLU224 4.9 22.6 1.0 CA B:GLU262 4.9 28.7 1.0 C7A B:C8I503 4.9 36.1 0.1

L.D.Turner, A.L.Nielsen, L.Lin, A.J.Campedelli, J.S.Chen, N.R.Silvaggi, K.N.Allen, S.Pellett, K.D.Janda. Structure-Based Drug Design of Chiral Inhibitors For the Inhibition of Botulinum Neurotoxin A To Be Published.