Calcium in PDB 1s0e: Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0

All present enzymatic activity of Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0:
3.4.24.69;

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0, PDB code: 1s0e 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 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.050, 122.910, 95.430, 90.00, 113.07, 90.00
R / Rfree (%)	20.3 / 23.2

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0 (pdb code 1s0e). 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 6.0, PDB code: 1s0e:
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 6.0


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 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1292 b:29.9 occ:1.00 ND2 A:ASN483 2.2 30.8 1.0 OD2 A:ASP284 2.2 19.4 1.0 O A:ILE279 2.3 18.8 1.0 O A:HOH1650 2.3 34.7 1.0 O A:PRO276 2.4 18.6 1.0 CG A:ASP284 2.9 17.7 1.0 OD1 A:ASP284 3.0 16.2 1.0 CG A:ASN483 3.3 36.1 1.0 C A:ILE279 3.4 18.1 1.0 C A:PRO276 3.5 19.1 1.0 OD1 A:ASN483 3.7 34.7 1.0 O A:HOH2067 3.9 29.9 1.0 CB A:ILE279 3.9 15.6 1.0 CA A:ILE279 4.1 18.1 1.0 CA A:SER277 4.2 19.1 1.0 N A:SER277 4.3 18.0 1.0 N A:ILE279 4.3 17.6 1.0 O A:THR280 4.3 19.9 1.0 C A:THR280 4.3 22.0 1.0 O A:HOH1835 4.4 36.2 1.0 CB A:ASP284 4.4 16.5 1.0 CG2 A:ILE279 4.4 18.0 1.0 N A:THR280 4.5 19.2 1.0 CA A:PRO276 4.5 19.7 1.0 O A:HOH1462 4.5 25.1 1.0 CB A:ASN483 4.6 38.5 1.0 C A:SER277 4.6 18.0 1.0 N A:PRO281 4.7 22.2 1.0 CA A:THR280 4.7 20.2 1.0 CB A:PRO276 4.7 19.7 1.0 O A:HOH1869 4.9 26.2 1.0 O A:SER277 4.9 19.4 1.0 CE1 A:TYR269 5.0 16.6 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Botulinum Neurotoxin Type B at pH 6.0


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 6.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1293 b:34.8 occ:1.00 O A:ALA561 2.1 24.1 1.0 O A:HOH1335 2.1 25.5 1.0 O A:HOH1624 2.2 29.1 1.0 O A:LYS567 2.2 21.6 1.0 O A:PHE564 2.2 27.4 1.0 C A:ALA561 3.2 24.1 1.0 C A:PHE564 3.3 29.5 1.0 C A:LYS567 3.4 23.4 1.0 CA A:SER565 3.8 29.7 1.0 CA A:ALA561 3.8 24.5 1.0 N A:LYS567 3.9 26.0 1.0 O A:HOH1637 3.9 34.7 1.0 C A:SER565 3.9 28.5 1.0 N A:SER565 3.9 29.2 1.0 O A:SER565 4.0 30.9 1.0 CA A:LYS567 4.1 24.7 1.0 CB A:LYS567 4.3 25.2 1.0 O A:THR544 4.3 20.7 1.0 N A:LEU562 4.4 25.5 1.0 CB A:ALA561 4.4 22.7 1.0 N A:VAL568 4.4 22.1 1.0 CA A:PHE564 4.4 30.1 1.0 N A:PHE564 4.5 31.1 1.0 N A:ASN566 4.6 27.8 1.0 CA A:VAL568 4.7 21.1 1.0 CA A:LEU562 4.7 27.7 1.0 O A:SER542 4.7 17.2 1.0 C A:LEU562 4.8 29.1 1.0 O A:ASP560 4.8 25.9 1.0 O A:LEU562 4.9 30.4 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