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Zinc in PDB 3bwi: Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site

Enzymatic activity of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site:
3.4.24.69;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site, PDB code: 3bwi was solved by D.Kumaran, R.Rawat, S.Swaminathan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.05 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.767, 66.292, 64.905, 90.00, 98.20, 90.00
R / Rfree (%) 20.6 / 24

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site (pdb code 3bwi). 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 Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site, PDB code: 3bwi:

Zinc binding site 1 out of 1 in 3bwi

Go back to Zinc Binding Sites List in 3bwi
Zinc binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Serotype A with An Acetate Ion Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn450

b:22.1
occ:1.00
 NE2 A:HIS223 2.0 23.3 1.0
OE1 A:GLU262 2.1 21.4 1.0
O A:ACT500 2.2 28.9 1.0
NE2 A:HIS227 2.2 19.9 1.0
OXT A:ACT500 2.2 29.2 1.0
OE2 A:GLU262 2.3 28.2 1.0
C A:ACT500 2.5 20.5 1.0
CD A:GLU262 2.6 24.5 1.0
CD2 A:HIS223 3.0 20.8 1.0
CD2 A:HIS227 3.0 23.8 1.0
CE1 A:HIS223 3.1 21.7 1.0
CE1 A:HIS227 3.2 23.9 1.0
CH3 A:ACT500 3.9 25.3 1.0
CG A:GLU262 4.1 21.6 1.0
CG A:HIS223 4.1 22.9 1.0
ND1 A:HIS223 4.1 20.9 1.0
CG A:HIS227 4.2 21.6 1.0
ND1 A:HIS227 4.3 22.2 1.0
O A:HOH549 4.3 31.4 1.0
OE2 A:GLU224 4.3 26.4 1.0
OH A:TYR366 4.3 28.1 1.0
O A:HOH586 4.5 32.5 1.0
CE1 A:TYR366 4.5 24.1 1.0
CG2 A:THR265 4.8 18.5 1.0
CZ A:TYR366 4.8 26.4 1.0
CB A:GLU262 4.9 21.6 1.0
CA A:GLU262 5.0 21.5 1.0
OE1 A:GLU224 5.0 23.3 1.0

Reference:

D.Kumaran, R.Rawat, M.L.Ludivico, S.A.Ahmed, S.Swaminathan. Structure- and Substrate-Based Inhibitor Design For Clostridium Botulinum Neurotoxin Serotype A J.Biol.Chem. V. 283 18883 2008.
ISSN: ISSN 0021-9258
PubMed: 18434312
DOI: 10.1074/JBC.M801240200
Page generated: Wed Aug 20 08:05:41 2025

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