Zinc in PDB 7ky2: Botulism Neurooxin Light Chain A App Form

The structure of Botulism Neurooxin Light Chain A App Form, PDB code: 7ky2 was solved by M.E.Ortega, N.T.Salazameda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 2.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.029, 56.985, 192.136, 90, 90.26, 90
R / Rfree (%)	12.8 / 17

The binding sites of Zinc atom in the Botulism Neurooxin Light Chain A App Form (pdb code 7ky2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Botulism Neurooxin Light Chain A App Form, PDB code: 7ky2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Botulism Neurooxin Light Chain A App Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Botulism Neurooxin Light Chain A App Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:163.0 occ:1.00 OE2 A:GLU262 2.0 44.2 1.0 OE1 A:GLU262 2.1 34.5 1.0 NE2 A:HIS223 2.3 27.4 1.0 CD A:GLU262 2.3 38.1 1.0 NE2 A:HIS227 2.5 31.7 1.0 CD2 A:HIS223 3.0 25.9 1.0 CD2 A:HIS227 3.2 27.1 1.0 CE1 A:HIS223 3.4 30.4 1.0 CE1 A:HIS227 3.5 32.5 1.0 CG A:GLU262 3.8 40.8 1.0 CG A:HIS223 4.2 24.0 1.0 CE2 A:TYR366 4.2 41.5 1.0 ND1 A:HIS223 4.4 28.6 1.0 CG A:HIS227 4.4 27.9 1.0 OE1 A:GLU224 4.4 29.9 1.0 OH A:TYR366 4.4 45.5 1.0 ND1 A:HIS227 4.5 31.4 1.0 CB A:GLU262 4.6 38.3 1.0 CZ A:TYR366 4.7 40.1 1.0 OE2 A:GLU224 4.7 24.5 1.0 CA A:GLU262 4.9 33.9 1.0 CD A:GLU224 4.9 25.9 1.0

Zinc binding site 2 out of 2 in the Botulism Neurooxin Light Chain A App Form


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Botulism Neurooxin Light Chain A App Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn500 b:197.5 occ:1.00 OE1 B:GLU262 2.1 52.1 1.0 NE2 B:HIS227 2.2 42.9 1.0 OE2 B:GLU262 2.4 47.5 1.0 NE2 B:HIS223 2.5 36.4 1.0 CD B:GLU262 2.5 54.1 1.0 CD2 B:HIS223 2.9 33.2 1.0 CD2 B:HIS227 3.0 36.6 1.0 CE1 B:HIS227 3.2 43.2 1.0 CE1 B:HIS223 3.6 40.7 1.0 CG B:GLU262 4.0 60.3 1.0 CG B:HIS223 4.1 31.7 1.0 CG B:HIS227 4.2 39.2 1.0 ND1 B:HIS227 4.3 44.0 1.0 OE1 B:GLU224 4.4 37.8 1.0 ND1 B:HIS223 4.4 41.4 1.0 CE1 B:TYR366 4.5 58.2 1.0 OH B:TYR366 4.6 60.4 1.0 CB B:GLU262 4.6 56.0 1.0 CA B:GLU262 4.6 47.8 1.0 CZ B:TYR366 4.8 56.2 1.0 CG2 B:THR265 4.8 45.1 1.0 OE2 B:GLU224 4.9 30.7 1.0

M.Amezcua, R.S.Cruz, A.Ku, W.Moran, M.E.Ortega, N.T.Salzameda. Discovery of Dipeptides As Potent Botulinum Neurotoxin A Light-Chain Inhibitors. Acs Med.Chem.Lett. V. 12 295 2021.
ISSN: ISSN 1948-5875
PubMed: 33603978
DOI: 10.1021/ACSMEDCHEMLETT.0C00674