Zinc in PDB 1g9c: Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 4)

All present enzymatic activity of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 4):
3.4.24.69;

The structure of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 4), PDB code: 1g9c 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 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	74.730, 122.470, 94.250, 90.00, 112.67, 90.00
R / Rfree (%)	21 / 24.7

The binding sites of Zinc atom in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 4) (pdb code 1g9c). 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 4), PDB code: 1g9c:
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 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1291 b:53.2 occ:0.50 NE2 A:HIS233 2.3 33.3 1.0 O A:HOH1564 2.5 35.4 1.0 O A:HOH1675 2.6 38.1 1.0 NE2 A:HIS229 2.6 26.9 1.0 CE1 A:HIS233 3.1 30.8 1.0 CD2 A:HIS233 3.4 28.8 1.0 CE1 A:HIS229 3.6 24.2 1.0 CD2 A:HIS229 3.6 25.4 1.0 ND1 A:HIS233 4.2 26.3 1.0 CG A:HIS233 4.4 26.6 1.0 O A:HOH1626 4.7 32.7 1.0 ND1 A:HIS229 4.7 25.5 1.0 CG A:HIS229 4.8 24.6 1.0 CB A:GLU267 4.8 29.9 1.0 CG2 A:THR270 4.9 21.8 1.0 OE2 A:GLU230 4.9 26.5 1.0 OE1 A:GLU267 4.9 44.5 1.0 CA A:GLU267 5.0 25.6 1.0 CG A:GLU267 5.0 38.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1294 b:58.1 occ:0.50 N3' A:BAB1292 2.5 38.6 0.5 C4' A:BAB1292 2.6 36.9 0.5 NE2 A:GLN258 2.9 32.5 1.0 N3 A:BAB1292 3.0 44.8 0.5 C3' A:BAB1292 3.1 35.8 0.5 C8' A:BAB1292 3.2 39.3 0.5 C5' A:BAB1292 3.3 36.8 0.5 N4' A:BAB1292 3.6 37.9 0.5 CD2 A:PHE373 3.6 43.7 1.0 C8 A:BAB1292 3.8 43.4 0.5 CD A:GLN258 3.8 30.5 1.0 CA A:PHE373 3.8 46.4 1.0 CB A:PHE455 3.9 22.2 1.0 C4 A:BAB1292 3.9 45.7 0.5 C2' A:BAB1292 4.0 36.1 0.5 OE1 A:GLN258 4.0 33.6 1.0 CD1 A:PHE455 4.0 22.7 1.0 CG A:PHE455 4.1 22.6 1.0 C9 A:BAB1292 4.1 41.4 0.5 CB A:PHE373 4.1 44.3 1.0 C6' A:BAB1292 4.2 36.4 0.5 C A:PHE373 4.3 47.8 1.0 CG A:PHE373 4.3 44.8 1.0 C3 A:BAB1292 4.3 45.8 0.5 N A:SER374 4.4 49.4 1.0 C1' A:BAB1292 4.5 35.2 0.5 CE2 A:PHE373 4.5 45.6 1.0 O A:TYR372 4.6 44.3 1.0 O A:SER374 4.7 51.1 1.0 C5 A:BAB1292 4.9 45.6 0.5 N4 A:BAB1292 4.9 44.8 0.5 CE1 A:PHE455 4.9 22.1 1.0 N A:PHE373 5.0 45.0 1.0 OD1 A:ASP68 5.0 46.4 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