Zinc in PDB 1g9b: Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 1)

All present enzymatic activity of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 1):
3.4.24.69;

The structure of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 1), PDB code: 1g9b 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 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	75.750, 123.200, 95.340, 90.00, 112.87, 90.00
R / Rfree (%)	21.3 / 24.3

The binding sites of Zinc atom in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 1) (pdb code 1g9b). 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 1), PDB code: 1g9b:
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 1)


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 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1291 b:51.1 occ:0.65 NE2 A:HIS233 2.2 28.2 1.0 NE2 A:HIS229 2.3 23.8 1.0 O A:HOH1618 2.4 41.3 1.0 O A:HOH1580 2.5 37.2 1.0 CD2 A:HIS233 3.1 24.4 1.0 CE1 A:HIS233 3.2 26.0 1.0 CE1 A:HIS229 3.3 24.5 1.0 CD2 A:HIS229 3.3 24.5 1.0 ND1 A:HIS233 4.3 24.9 1.0 CG A:HIS233 4.3 22.2 1.0 ND1 A:HIS229 4.4 25.9 1.0 CG A:HIS229 4.4 23.5 1.0 O A:HOH1608 4.5 26.4 1.0 OE2 A:GLU230 4.7 25.7 1.0 CG2 A:THR270 4.8 18.2 1.0 CB A:GLU267 4.9 28.8 1.0

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


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 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1294 b:50.3 occ:0.35 N3 A:BAB1292 2.4 40.0 0.3 NE2 A:GLN258 2.5 32.8 1.0 N3' A:BAB1292 2.5 38.0 0.3 C8' A:BAB1292 2.8 37.8 0.3 C4' A:BAB1292 2.9 37.2 0.3 C8 A:BAB1292 3.2 39.7 0.3 N4' A:BAB1292 3.3 38.2 0.3 C5' A:BAB1292 3.3 37.2 0.3 C4 A:BAB1292 3.5 40.6 0.3 CD A:GLN258 3.5 32.8 1.0 C9 A:BAB1292 3.6 38.9 0.3 C3' A:BAB1292 3.6 37.6 0.3 OE1 A:GLN258 3.7 37.1 1.0 C3 A:BAB1292 4.0 40.5 0.3 CB A:PHE455 4.0 21.8 1.0 CD2 A:PHE373 4.0 47.6 1.0 CD1 A:PHE455 4.1 22.5 1.0 CA A:PHE373 4.1 48.8 1.0 CG A:PHE455 4.2 22.2 1.0 C6' A:BAB1292 4.3 37.5 0.3 CB A:PHE373 4.3 48.0 1.0 N4 A:BAB1292 4.4 40.7 0.3 C5 A:BAB1292 4.5 40.5 0.3 C A:PHE373 4.5 50.0 1.0 N A:SER374 4.5 51.5 1.0 OD1 A:ASP68 4.6 45.4 1.0 C2' A:BAB1292 4.6 37.6 0.3 CG A:PHE373 4.7 48.1 1.0 C1' A:BAB1292 4.8 36.8 0.3 CG A:GLN258 4.8 32.6 1.0 O A:SER374 5.0 52.9 1.0 CE1 A:PHE455 5.0 21.3 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