Mercury in PDB 5vgx: Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound

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

The structure of Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound, PDB code: 5vgx 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)	27.54 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.449, 66.677, 65.115, 90.00, 98.92, 90.00
R / Rfree (%)	19.6 / 24.6

The binding sites of Mercury atom in the Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound (pdb code 5vgx). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total only one binding site of Mercury was determined in the Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound, PDB code: 5vgx:

Mercury binding site 1 out of 1 in the Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Structure of the C. Botulinum Neurotoxin Serotype A with Hg Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg501 b:0.2 occ:1.00 O A:HOH691 2.4 33.9 1.0 SG A:CYS165 2.5 43.4 1.0 CB A:CYS165 2.9 36.4 1.0 N A:CYS165 3.0 26.2 1.0 CB A:HIS227 3.3 31.8 1.0 OE1 A:GLU224 3.4 54.8 1.0 CA A:CYS165 3.5 30.8 1.0 O A:HOH695 3.6 27.5 1.0 O A:GLU224 3.8 23.4 1.0 C A:GLU164 3.8 28.9 1.0 CG A:HIS227 3.8 41.0 1.0 CA A:GLU224 4.1 27.4 1.0 CA A:GLU164 4.3 31.8 1.0 C A:GLU224 4.4 25.7 1.0 CB A:GLU224 4.5 28.5 1.0 CD2 A:HIS227 4.5 44.2 1.0 ND1 A:HIS227 4.5 47.7 1.0 CD A:GLU224 4.5 50.7 1.0 CA A:HIS227 4.6 28.3 1.0 O A:GLU164 4.6 24.4 1.0 N A:ALA228 4.7 23.4 1.0 O A:HOH682 4.7 61.1 1.0 O A:HOH602 4.8 48.6 1.0 C A:HIS227 4.8 26.3 1.0 C A:CYS165 4.8 29.9 1.0 CG A:GLU224 4.9 36.8 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