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

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

Resolution Low / High (Å)	43.25 / 2.33
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.527, 196.401, 38.775, 90, 90, 90
R / Rfree (%)	16 / 17.9

The structure of Botulism Neurooxin Light Chain A App Form also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Botulism Neurooxin Light Chain A App Form (pdb code 7kyf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Botulism Neurooxin Light Chain A App Form, PDB code: 7kyf:

Zinc binding site 1 out of 1 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 C:Zn501 b:356.2 occ:1.00 O03 C:XC1502 1.8 13.9 1.0 NE2 C:HIS227 2.0 49.6 1.0 O02 C:XC1502 2.1 15.9 1.0 OE2 C:GLU262 2.4 97.0 1.0 OE1 C:GLU262 2.4 76.2 1.0 N02 C:XC1502 2.5 15.2 1.0 C04 C:XC1502 2.6 16.2 1.0 CD C:GLU262 2.6 67.6 1.0 NE2 C:HIS223 2.9 41.0 1.0 CE1 C:HIS227 3.0 58.1 1.0 CD2 C:HIS227 3.0 46.6 1.0 CD2 C:HIS223 3.4 38.6 1.0 CG C:GLU262 3.9 68.0 1.0 C03 C:XC1502 4.0 15.4 1.0 OE2 C:GLU224 4.0 50.4 1.0 ND1 C:HIS227 4.1 51.0 1.0 CE1 C:HIS223 4.2 50.8 1.0 CG C:HIS227 4.2 47.9 1.0 OH C:TYR366 4.5 90.6 1.0 C05 C:XC1502 4.5 13.6 1.0 CG C:HIS223 4.7 34.2 1.0 CB C:GLU262 4.7 64.0 1.0 CD C:GLU224 4.8 34.5 1.0 OE1 C:GLU224 4.8 40.9 1.0 CA C:GLU262 4.9 45.2 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