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

Protein crystallography data

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

Zinc Binding Sites:

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 7ky2

Go back to Zinc Binding Sites List in 7ky2
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 7ky2

Go back to Zinc Binding Sites List in 7ky2
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

Reference:

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
Page generated: Sat Apr 17 17:48:43 2021

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