Zinc in PDB 5bqm: Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor

All present enzymatic activity of Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor:
3.4.24.69;

The structure of Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor, PDB code: 5bqm was solved by G.Masuyer, J.R.Davies, K.Moore, J.A.Chaddock, K.R.Acharya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	110.00 / 3.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.201, 143.916, 172.762, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 29.5

The binding sites of Zinc atom in the Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor (pdb code 5bqm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor, PDB code: 5bqm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor


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 SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1000 b:64.9 occ:1.00 O A:HOH1102 1.9 69.2 1.0 OE1 A:GLU269 1.9 63.4 1.0 NE2 A:HIS233 2.5 68.5 1.0 NE2 A:HIS229 2.7 70.1 1.0 CD A:GLU269 2.8 63.6 1.0 OE2 A:GLU269 2.9 64.0 1.0 CE1 A:HIS229 3.1 69.6 1.0 CE1 A:HIS233 3.1 68.3 1.0 CD2 A:HIS233 3.5 68.6 1.0 CD2 A:HIS229 3.7 70.2 1.0 ND1 A:HIS229 4.1 69.6 1.0 OG1 A:THR272 4.2 64.6 1.0 ND1 A:HIS233 4.2 68.5 1.0 CG A:GLU269 4.2 63.4 1.0 CD1 A:LEU172 4.4 0.1 1.0 CG A:HIS233 4.4 68.3 1.0 CG A:HIS229 4.4 69.8 1.0 O A:TYR168 4.4 99.6 1.0 OE2 A:GLU230 4.7 73.9 1.0 CB A:GLU269 4.7 63.1 1.0 OE1 A:GLU230 4.7 74.3 1.0 CA A:GLU269 4.7 63.0 1.0 CD1 A:TYR168 4.9 0.4 1.0 CG A:LEU172 5.0 0.6 1.0 CD A:GLU230 5.0 73.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of SXN101959, A Clostridium Botulinum Neurotoxin Type D Derivative and Targeted Secretion Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1000 b:85.4 occ:1.00 OE2 C:GLU269 2.2 86.0 1.0 NE2 C:HIS233 2.6 89.2 1.0 CD C:GLU269 2.9 87.1 1.0 CE1 C:HIS229 2.9 79.9 1.0 CD2 C:HIS233 3.3 89.5 1.0 NE2 C:HIS229 3.3 79.7 1.0 CE1 C:HIS233 3.4 89.3 1.0 OE1 C:GLU269 3.4 87.9 1.0 O C:TYR168 3.7 0.4 1.0 ND1 C:HIS229 3.9 80.0 1.0 CG C:GLU269 3.9 87.0 1.0 OE2 C:GLU230 4.0 86.2 1.0 OE1 C:GLU230 4.0 85.8 1.0 CG C:HIS233 4.2 89.5 1.0 ND1 C:HIS233 4.2 89.5 1.0 CD C:GLU230 4.3 85.9 1.0 CD2 C:HIS229 4.3 79.8 1.0 OG1 C:THR272 4.6 86.4 1.0 CG C:HIS229 4.6 79.9 1.0 CD2 C:TYR168 4.8 0.4 1.0 C C:TYR168 4.9 0.5 1.0 CD1 C:LEU172 4.9 0.1 1.0 CG C:LEU172 5.0 0.5 1.0

G.Masuyer, J.R.Davies, K.Moore, J.A.Chaddock, K.Ravi Acharya. Structural Analysis of Clostridium Botulinum Neurotoxin Type D As A Platform For the Development of Targeted Secretion Inhibitors. Sci Rep V. 5 13397 2015.
ISSN: ESSN 2045-2322
PubMed: 26324071
DOI: 10.1038/SREP13397