Copper in PDB 5vgv: Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound

All present enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound:
3.4.24.69;

The structure of Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound, PDB code: 5vgv was solved by J.P.Carolan, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.97 / 2.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.626, 66.599, 65.548, 90.00, 98.99, 90.00
R / Rfree (%)	20 / 25.2

The binding sites of Copper atom in the Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound (pdb code 5vgv). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound, PDB code: 5vgv:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu501 b:74.6 occ:0.50 O A:HOH611 1.9 72.5 1.0 SG A:CYS165 2.3 51.9 0.5 O A:CYS165 2.5 47.4 1.0 CB A:CYS165 2.8 47.9 0.5 CB A:CYS165 2.8 47.9 0.5 N A:CYS165 3.1 45.5 1.0 CA A:CYS165 3.1 45.7 0.5 C A:CYS165 3.1 44.9 1.0 CA A:CYS165 3.1 45.7 0.5 SG A:CYS165 3.6 48.9 0.5 NE A:ARG231 4.1 30.3 1.0 CB A:HIS227 4.1 27.7 1.0 CD A:ARG231 4.1 24.9 1.0 C A:GLU164 4.3 44.2 1.0 CZ A:ARG231 4.3 33.7 1.0 CG A:HIS227 4.4 30.7 1.0 N A:LYS166 4.4 45.5 1.0 NH1 A:ARG231 4.6 28.9 1.0 OE1 A:GLU224 4.7 42.8 1.0 ND1 A:HIS227 4.8 28.5 1.0 CA A:GLU164 4.9 48.7 1.0 CD2 A:HIS227 4.9 35.7 1.0 NH2 A:ARG231 4.9 36.6 1.0

Copper binding site 2 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Structure of the C. Botulinum Neurotoxin Serotype A with Cu Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cu502 b:53.1 occ:1.00 O A:ACT503 2.0 70.2 1.0 NE2 A:HIS223 2.0 31.2 1.0 OE2 A:GLU262 2.0 60.3 1.0 NE2 A:HIS227 2.1 38.3 1.0 OE1 A:GLU262 2.2 58.4 1.0 CD A:GLU262 2.4 54.3 1.0 CE1 A:HIS223 2.7 33.9 1.0 CE1 A:HIS227 3.0 32.2 1.0 CD2 A:HIS227 3.1 35.7 1.0 C A:ACT503 3.2 67.0 1.0 CD2 A:HIS223 3.2 29.0 1.0 ND1 A:HIS223 3.9 33.6 1.0 OXT A:ACT503 3.9 66.5 1.0 CG A:GLU262 3.9 42.4 1.0 ND1 A:HIS227 4.2 28.5 1.0 CG A:HIS227 4.2 30.7 1.0 CG A:HIS223 4.2 27.3 1.0 CH3 A:ACT503 4.2 63.9 1.0 H2 A:ACT503 4.3 76.6 1.0 H3 A:ACT503 4.3 76.6 1.0 CE1 A:TYR366 4.4 36.1 1.0 CG2 A:THR265 4.5 24.0 1.0 CB A:THR265 4.6 25.6 1.0 CA A:GLU262 4.6 27.1 1.0 CB A:GLU262 4.7 38.9 1.0 OH A:TYR366 4.7 38.0 1.0 OG1 A:THR265 4.9 25.4 1.0 CZ A:TYR366 4.9 35.2 1.0 OE2 A:GLU224 4.9 47.9 1.0

P.T.Bremer, S.Pellett, J.P.Carolan, W.H.Tepp, L.M.Eubanks, K.N.Allen, E.A.Johnson, K.D.Janda. Metal Ions Effectively Ablate the Action of Botulinum Neurotoxin A. J. Am. Chem. Soc. V. 139 7264 2017.
ISSN: ESSN 1520-5126
PubMed: 28475321
DOI: 10.1021/JACS.7B01084