Chlorine 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:

Zinc

(Zn)

1 atom

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

Chlorine 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 Chlorine with other atoms in the Cl binding site number 1 of Botulism Neurooxin Light Chain A App Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:17.9 occ:1.00 CL01 C:XC1502 0.0 17.9 1.0 C14 C:XC1502 1.6 30.1 1.0 C13 C:XC1502 2.5 28.5 1.0 C15 C:XC1502 2.7 27.3 1.0 C12 C:XC1502 3.7 23.6 1.0 O C:PRO69 3.9 102.6 1.0 C16 C:XC1502 3.9 35.9 1.0 CA C:VAL70 4.1 95.7 1.0 CG2 C:VAL70 4.2 96.5 1.0 CB C:VAL70 4.3 97.1 1.0 C17 C:XC1502 4.3 25.1 1.0 OD2 C:ASP370 4.4 80.1 1.0 O C:ASP370 4.4 89.8 1.0 C08 C:XC1502 4.6 13.8 1.0 C C:PRO69 4.8 87.1 1.0 O C:VAL70 4.8 81.5 1.0 CB C:ASP370 4.8 108.5 1.0 N C:VAL70 5.0 89.5 1.0 C C:VAL70 5.0 81.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl binding site number 2 of Botulism Neurooxin Light Chain A App Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:61.8 occ:1.00 CL02 C:XC1502 0.0 61.8 1.0 C16 C:XC1502 1.8 35.9 1.0 C15 C:XC1502 2.8 27.3 1.0 C17 C:XC1502 2.8 25.1 1.0 CA C:PHE369 3.1 117.2 1.0 N C:PHE369 3.2 115.8 1.0 CB C:PHE369 3.4 110.4 1.0 C C:ASN368 3.6 114.0 1.0 O C:TYR366 3.9 94.3 1.0 O C:ASN368 3.9 117.5 1.0 N C:ASN368 3.9 78.9 1.0 C C:LEU367 4.0 44.3 1.0 C14 C:XC1502 4.1 30.1 1.0 C12 C:XC1502 4.1 23.6 1.0 CA C:LEU367 4.3 79.4 1.0 CD2 C:PHE369 4.3 110.2 1.0 CG C:PHE369 4.3 113.8 1.0 C C:PHE369 4.4 116.4 1.0 CA C:ASN368 4.4 107.4 1.0 O C:LEU367 4.5 12.1 1.0 C13 C:XC1502 4.6 28.5 1.0 C C:TYR366 4.7 89.4 1.0 N C:ASP370 4.7 102.7 1.0 N C:LEU367 4.9 76.5 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