Zinc in PDB 1g9d: Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 2)

All present enzymatic activity of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 2):
3.4.24.69;

The structure of Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 2), PDB code: 1g9d 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 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.650, 123.280, 95.690, 90.00, 112.92, 90.00
R / Rfree (%)	26.3 / 28.3

The binding sites of Zinc atom in the Crystal Structure of Clostridium Botulinum Neurotoxin B Complexed with An Inhibitor (Experiment 2) (pdb code 1g9d). 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 2), PDB code: 1g9d:
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 2)


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1291 b:61.1 occ:0.59 O A:HOH1308 2.3 30.6 1.0 NE2 A:HIS233 2.3 33.5 1.0 NE2 A:HIS229 2.5 33.1 1.0 O A:HOH1341 2.5 47.3 1.0 CD2 A:HIS233 3.2 32.4 1.0 CE1 A:HIS233 3.3 34.6 1.0 CE1 A:HIS229 3.3 34.7 1.0 CD2 A:HIS229 3.4 35.6 1.0 ND1 A:HIS229 4.4 33.7 1.0 CG A:HIS233 4.4 33.6 1.0 ND1 A:HIS233 4.4 34.1 1.0 CG A:HIS229 4.4 33.0 1.0 O A:HOH1604 4.7 35.5 1.0 OE2 A:GLU230 4.7 38.4 1.0 CG2 A:THR270 4.9 31.1 1.0

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


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 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1294 b:71.1 occ:0.41 NE2 A:GLN258 2.3 42.1 1.0 N3 A:BAB1292 2.6 50.6 0.4 N3' A:BAB1292 3.1 49.4 0.4 C8' A:BAB1292 3.1 49.6 0.4 C4' A:BAB1292 3.3 49.5 0.4 C4 A:BAB1292 3.3 50.9 0.4 C8 A:BAB1292 3.3 50.2 0.4 N4' A:BAB1292 3.4 50.1 0.4 CD A:GLN258 3.5 41.1 1.0 C5' A:BAB1292 3.5 50.0 0.4 CD2 A:PHE373 3.7 52.0 1.0 C3 A:BAB1292 3.8 50.6 0.4 C9 A:BAB1292 3.8 50.2 0.4 OE1 A:GLN258 3.9 44.3 1.0 CD1 A:PHE455 3.9 35.4 1.0 CB A:PHE373 4.0 53.6 1.0 C3' A:BAB1292 4.0 50.3 0.4 CA A:PHE373 4.0 54.0 1.0 CB A:PHE455 4.0 33.1 1.0 CG A:PHE455 4.2 34.2 1.0 C5 A:BAB1292 4.2 50.5 0.4 N4 A:BAB1292 4.3 50.5 0.4 CG A:PHE373 4.3 52.9 1.0 C6' A:BAB1292 4.3 50.6 0.4 C A:PHE373 4.6 56.4 1.0 N A:SER374 4.7 58.7 1.0 OD1 A:ASP68 4.7 53.9 1.0 OD2 A:ASP68 4.7 54.6 1.0 CE2 A:PHE373 4.7 52.8 1.0 CG A:GLN258 4.7 42.9 1.0 CE1 A:PHE455 4.8 34.3 1.0 C2' A:BAB1292 4.8 50.4 0.4 C1' A:BAB1292 4.9 50.4 0.4 C2 A:BAB1292 5.0 50.7 0.4

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