Calcium in PDB 1s0d: Crystal Structure of Botulinum Neurotoxin Type B at pH 5.5

All present enzymatic activity of Crystal Structure of Botulinum Neurotoxin Type B at pH 5.5:
3.4.24.69;

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 5.5, PDB code: 1s0d 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 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.540, 123.030, 95.920, 90.00, 113.45, 90.00
R / Rfree (%)	22.3 / 27.3

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 5.5 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 5.5 (pdb code 1s0d). 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 5.5, PDB code: 1s0d:
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 5.5


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 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1839 b:44.4 occ:1.00 O A:HOH1837 2.3 36.0 1.0 OD2 A:ASP284 2.3 25.4 1.0 ND2 A:ASN483 2.3 45.3 1.0 O A:ILE279 2.5 24.1 1.0 O A:PRO276 2.6 25.1 1.0 CG A:ASP284 3.1 24.3 1.0 OD1 A:ASP284 3.1 20.5 1.0 CG A:ASN483 3.1 46.4 1.0 OD1 A:ASN483 3.3 47.4 1.0 C A:PRO276 3.5 25.3 1.0 C A:ILE279 3.6 24.8 1.0 CB A:ILE279 4.1 22.4 1.0 CA A:SER277 4.1 26.2 1.0 N A:SER277 4.2 25.8 1.0 CB A:ASN483 4.3 46.8 1.0 CA A:ILE279 4.3 22.8 1.0 N A:ILE279 4.4 23.5 1.0 CA A:PRO276 4.5 25.1 1.0 O A:THR280 4.5 26.2 1.0 C A:THR280 4.5 27.5 1.0 O A:HOH1674 4.5 33.2 1.0 CB A:ASP284 4.6 23.6 1.0 O A:HOH1836 4.6 28.1 1.0 C A:SER277 4.6 23.1 1.0 CB A:PRO276 4.6 23.2 1.0 CG2 A:ILE279 4.6 21.6 1.0 N A:THR280 4.7 24.2 1.0 N A:PRO281 4.7 28.0 1.0 O A:HOH1731 4.8 26.2 1.0 O A:SER277 4.9 23.7 1.0 CA A:THR280 4.9 26.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Botulinum Neurotoxin Type B at pH 5.5


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 5.5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1840 b:55.3 occ:1.00 O A:HOH1332 2.2 28.2 1.0 O A:ALA561 2.2 40.3 1.0 O A:LYS567 2.3 34.8 1.0 O A:HOH1838 2.3 41.3 1.0 O A:PHE564 2.6 41.4 1.0 C A:ALA561 3.4 40.0 1.0 C A:PHE564 3.5 43.6 1.0 C A:LYS567 3.5 35.7 1.0 CA A:SER565 3.6 42.2 1.0 O A:SER565 3.8 41.2 1.0 C A:SER565 3.9 41.6 1.0 N A:SER565 3.9 42.6 1.0 CA A:ALA561 4.0 40.0 1.0 O A:THR544 4.1 33.0 1.0 N A:LYS567 4.1 39.7 1.0 CA A:LYS567 4.3 38.2 1.0 N A:LEU562 4.5 40.4 1.0 N A:VAL568 4.5 32.9 1.0 CB A:ALA561 4.6 38.8 1.0 CB A:LYS567 4.6 40.0 1.0 CA A:PHE564 4.6 44.1 1.0 O A:SER542 4.7 25.4 1.0 CA A:VAL568 4.7 30.8 1.0 N A:ASN566 4.7 41.0 1.0 N A:PHE564 4.7 44.0 1.0 CA A:LEU562 4.8 42.0 1.0 C A:LEU562 4.9 43.4 1.0 O A:ASP560 4.9 40.1 1.0 CG2 A:VAL568 4.9 30.2 1.0 O A:LEU562 4.9 42.9 1.0 CB A:SER565 5.0 42.9 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