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Zinc in PDB 3qw6: Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc

Enzymatic activity of Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc

All present enzymatic activity of Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc:
3.4.24.69;

Protein crystallography data

The structure of Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc, PDB code: 3qw6 was solved by D.Kumaran, S.Swaminathan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.99 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.066, 66.376, 64.805, 90.00, 98.38, 90.00
R / Rfree (%) 20.5 / 22.2

Other elements in 3qw6:

The structure of Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc also contains other interesting chemical elements:

Sodium (Na) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc (pdb code 3qw6). 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 Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc, PDB code: 3qw6:

Zinc binding site 1 out of 1 in 3qw6

Go back to Zinc Binding Sites List in 3qw6
Zinc binding site 1 out of 1 in the Crystal Structure of the Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc


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 Protease Domain of Botulinum Neurotoxin Serotype A with A Peptide Inhibitor Rygc within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn501

b:17.6
occ:1.00
 OE1 A:GLU262 2.1 14.9 1.0
NE2 A:HIS223 2.1 14.3 1.0
NE2 A:HIS227 2.2 13.0 1.0
N B:ARG196 2.2 17.8 1.0
OE2 A:GLU262 2.4 16.2 1.0
O B:ARG196 2.4 17.5 1.0
CD A:GLU262 2.5 15.0 1.0
CD2 A:HIS223 3.0 15.5 1.0
C B:ARG196 3.0 18.7 1.0
CA B:ARG196 3.1 19.4 1.0
CD2 A:HIS227 3.1 14.6 1.0
CE1 A:HIS223 3.1 14.6 1.0
CE1 A:HIS227 3.2 15.2 1.0
CB B:ARG196 3.8 20.2 1.0
OH A:TYR366 4.0 14.5 1.0
CG A:GLU262 4.1 14.0 1.0
OE2 A:GLU224 4.1 15.7 1.0
CG A:HIS223 4.2 13.0 1.0
ND1 A:HIS223 4.2 12.5 1.0
CG A:HIS227 4.3 13.0 1.0
ND1 A:HIS227 4.3 14.2 1.0
N B:TYR197 4.3 19.6 1.0
CE1 A:TYR366 4.4 14.0 1.0
O A:HOH648 4.5 17.1 1.0
CZ A:TYR366 4.6 12.9 1.0
CG B:ARG196 4.6 23.7 1.0
CB A:GLU262 4.8 13.9 1.0
CG2 A:THR265 4.9 10.5 1.0
CD A:GLU224 4.9 13.1 1.0
CA A:GLU262 4.9 14.4 1.0

Reference:

G.Kumar, D.Kumaran, S.A.Ahmed, S.Swaminathan. Peptide Inhibitors of Botulinum Neurotoxin Serotype A: Design, Inhibition, Cocrystal Structures, Structure-Activity Relationship and Pharmacophore Modeling. Acta Crystallogr.,Sect.D V. 68 511 2012.
ISSN: ISSN 0907-4449
PubMed: 22525749
DOI: 10.1107/S0907444912003551
Page generated: Wed Dec 16 04:46:13 2020

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