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Zinc in PDB 6xcd: Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22

Enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22

All present enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22:
3.4.24.69;

Protein crystallography data

The structure of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22, PDB code: 6xcd was solved by M.A.Tararina, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.68 / 1.92
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.849, 66.878, 65.132, 90, 98.41, 90
R / Rfree (%) 22.5 / 27.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22 (pdb code 6xcd). 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 Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22, PDB code: 6xcd:

Zinc binding site 1 out of 1 in 6xcd

Go back to Zinc Binding Sites List in 6xcd
Zinc binding site 1 out of 1 in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Covalent Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:39.9
occ:1.00
O11 A:UZS502 2.0 43.7 1.0
OE1 A:GLU262 2.1 48.8 1.0
NE2 A:HIS223 2.1 33.8 1.0
NE2 A:HIS227 2.3 40.6 1.0
O10 A:UZS502 2.6 43.1 1.0
C08 A:UZS502 2.7 45.8 1.0
CD A:GLU262 2.7 45.4 1.0
OE2 A:GLU262 2.8 53.1 1.0
N09 A:UZS502 3.0 47.2 1.0
CE1 A:HIS223 3.0 31.9 1.0
CD2 A:HIS227 3.1 42.1 1.0
CD2 A:HIS223 3.1 37.2 1.0
CE1 A:HIS227 3.3 41.9 1.0
C07 A:UZS502 4.1 48.1 1.0
ND1 A:HIS223 4.2 30.1 1.0
CG A:GLU262 4.2 49.8 1.0
CG A:HIS223 4.2 34.2 1.0
OE1 A:GLU224 4.3 73.2 1.0
OH A:TYR366 4.3 46.5 1.0
CG A:HIS227 4.3 42.8 1.0
ND1 A:HIS227 4.3 42.1 1.0
C06 A:UZS502 4.4 62.0 1.0
CE1 A:TYR366 4.4 43.2 1.0
CZ A:TYR366 4.7 46.8 1.0
CB A:GLU262 4.8 36.8 1.0
CG2 A:THR265 4.9 34.4 1.0
CA A:GLU262 4.9 31.4 1.0

Reference:

L.Lin, M.E.Olson, T.Sugane, L.D.Turner, M.A.Tararina, A.L.Nielsen, E.K.Kurbanov, S.Pellett, E.A.Johnson, S.M.Cohen, K.N.Allen, K.D.Janda. Catch and Anchor Approach to Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem. V. 63 11100 2020.
ISSN: ISSN 0022-2623
PubMed: 32886509
DOI: 10.1021/ACS.JMEDCHEM.0C01006
Page generated: Mon Jul 12 16:41:10 2021

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