Calcium in PDB 1s0b: Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0

All present enzymatic activity of Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0:
3.4.24.69;

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0, PDB code: 1s0b was solved by S.Eswaramoorthy, D.Kumaran, J.Keller, 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 (°)	76.230, 123.150, 95.560, 90.00, 113.18, 90.00
R / Rfree (%)	20.3 / 23.5

The binding sites of Calcium atom in the Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0 (pdb code 1s0b). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0, PDB code: 1s0b:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1291 b:42.4 occ:1.00 O A:ILE279 2.3 17.0 1.0 OD2 A:ASP284 2.3 17.3 1.0 ND2 A:ASN483 2.4 41.4 1.0 O A:HOH1920 2.5 31.4 1.0 O A:PRO276 2.6 19.5 1.0 OD1 A:ASP284 3.0 15.9 1.0 CG A:ASP284 3.0 18.6 1.0 CG A:ASN483 3.4 44.1 1.0 C A:ILE279 3.5 18.5 1.0 C A:PRO276 3.6 21.8 1.0 OD1 A:ASN483 3.6 43.6 1.0 CB A:ILE279 4.0 14.2 1.0 CA A:ILE279 4.2 15.9 1.0 CA A:SER277 4.2 21.8 1.0 O A:HOH1981 4.3 30.8 1.0 O A:THR280 4.3 20.7 1.0 N A:SER277 4.3 20.9 1.0 O A:HOH1985 4.3 33.1 1.0 N A:ILE279 4.3 16.5 1.0 C A:THR280 4.4 23.4 1.0 CG2 A:ILE279 4.5 14.0 1.0 CB A:ASP284 4.5 17.8 1.0 N A:THR280 4.5 18.6 1.0 CA A:PRO276 4.6 22.8 1.0 C A:SER277 4.6 20.2 1.0 CB A:ASN483 4.7 45.4 1.0 N A:PRO281 4.7 23.2 1.0 CB A:PRO276 4.7 22.7 1.0 CA A:THR280 4.8 21.7 1.0 O A:SER277 4.8 22.7 1.0 O A:HOH1563 4.9 24.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Botulinum Neurotoxin Type B at pH 4.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1292 b:43.9 occ:1.00 O A:LYS567 2.3 21.3 1.0 O A:HOH1978 2.3 29.2 1.0 O A:ALA561 2.3 27.4 1.0 O A:HOH2036 2.4 32.9 1.0 O A:PHE564 2.4 28.3 1.0 O A:HOH2148 2.4 31.7 1.0 C A:ALA561 3.4 27.1 1.0 C A:LYS567 3.4 21.9 1.0 C A:PHE564 3.5 30.5 1.0 CA A:SER565 3.8 30.9 1.0 O A:HOH1692 3.9 36.6 1.0 CA A:ALA561 3.9 26.6 1.0 C A:SER565 4.0 29.4 1.0 O A:SER565 4.0 30.9 1.0 N A:LYS567 4.0 25.1 1.0 N A:SER565 4.1 29.4 1.0 O A:HOH2078 4.2 32.7 1.0 O A:THR544 4.2 20.1 1.0 CA A:LYS567 4.2 23.4 1.0 N A:VAL568 4.5 19.4 1.0 N A:LEU562 4.5 27.4 1.0 CB A:ALA561 4.5 24.7 1.0 CB A:LYS567 4.5 24.3 1.0 CA A:PHE564 4.6 30.9 1.0 CA A:VAL568 4.6 19.1 1.0 N A:ASN566 4.6 27.9 1.0 N A:PHE564 4.7 32.5 1.0 O A:SER542 4.7 16.4 1.0 CA A:LEU562 4.8 29.3 1.0 C A:LEU562 4.9 30.8 1.0 O A:LEU562 4.9 31.7 1.0 O A:ASP560 4.9 27.3 1.0

S.Eswaramoorthy, D.Kumaran, J.Keller, S.Swaminathan. Role of Metals in the Biological Activity of Clostridium Botulinum Neurotoxins Biochemistry V. 43 2209 2004.
ISSN: ISSN 0006-2960
PubMed: 14979717
DOI: 10.1021/BI035844K