Zinc in PDB 1g9a: Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3)

All present enzymatic activity of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3):
3.4.24.69;

The structure of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3), PDB code: 1g9a was solved by S.Eswaramoorthy, S.Swaminathan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.920, 123.240, 95.900, 90.00, 113.72, 90.00
R / Rfree (%)	21.3 / 24.8

The binding sites of Zinc atom in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3) (pdb code 1g9a). 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 Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3), PDB code: 1g9a:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3)


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 Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1291 b:59.3 occ:0.56 NE2 A:HIS233 2.2 30.9 1.0 NE2 A:HIS229 2.3 28.5 1.0 O A:HOH1619 2.4 37.6 1.0 O A:HOH1706 2.4 40.6 1.0 CE1 A:HIS229 3.0 30.1 1.0 CE1 A:HIS233 3.1 28.2 1.0 CD2 A:HIS233 3.2 26.7 1.0 CD2 A:HIS229 3.5 29.2 1.0 ND1 A:HIS229 4.2 30.1 1.0 ND1 A:HIS233 4.2 26.8 1.0 CG A:HIS233 4.3 25.2 1.0 CG A:HIS229 4.5 26.4 1.0 O A:HOH1656 4.6 29.8 1.0 OE2 A:GLU230 4.7 29.0 1.0 CG2 A:THR270 4.7 16.3 1.0 CB A:GLU267 5.0 30.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3)


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 Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1294 b:59.8 occ:0.44 N3 A:BAB1292 2.4 35.7 0.4 N3' A:BAB1292 2.5 29.7 0.4 NE2 A:GLN258 2.5 33.5 1.0 C4' A:BAB1292 2.8 27.6 0.4 C8' A:BAB1292 2.9 30.1 0.4 C5' A:BAB1292 3.2 26.9 0.4 N4' A:BAB1292 3.3 29.4 0.4 C8 A:BAB1292 3.3 34.5 0.4 C4 A:BAB1292 3.5 35.8 0.4 C3' A:BAB1292 3.5 27.3 0.4 CD A:GLN258 3.6 33.8 1.0 C9 A:BAB1292 3.7 33.0 0.4 OE1 A:GLN258 3.7 35.8 1.0 C3 A:BAB1292 3.9 35.7 0.4 CB A:PHE455 3.9 24.4 1.0 CD2 A:PHE373 4.0 53.0 1.0 CA A:PHE373 4.0 52.0 1.0 CD1 A:PHE455 4.1 26.8 1.0 CB A:PHE373 4.1 51.6 1.0 C6' A:BAB1292 4.2 26.6 0.4 CG A:PHE455 4.2 26.9 1.0 C2' A:BAB1292 4.4 25.8 0.4 C A:PHE373 4.4 53.6 1.0 C5 A:BAB1292 4.5 35.9 0.4 N4 A:BAB1292 4.5 36.4 0.4 CG A:PHE373 4.6 53.0 1.0 C1' A:BAB1292 4.6 25.2 0.4 N A:SER374 4.7 55.4 1.0 OD1 A:ASP68 4.7 50.2 1.0 CG A:GLN258 4.9 33.7 1.0 O A:PHE373 4.9 54.9 1.0 O A:SER374 5.0 57.6 1.0 CE1 A:PHE455 5.0 24.3 1.0

S.Eswaramoorthy, D.Kumaran, S.Swaminathan. A Novel Mechanism For Clostridium Botulinum Neurotoxin Inhibition Biochemistry V. 41 9795 2002.
ISSN: ISSN 0006-2960
PubMed: 12146945
DOI: 10.1021/BI020060C