Calcium in PDB 1s0f: Crystal Structure of Botulinum Neurotoxin Type B at pH 7.0

All present enzymatic activity of Crystal Structure of Botulinum Neurotoxin Type B at pH 7.0:
3.4.24.69;

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 7.0, PDB code: 1s0f 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.600, 122.850, 93.410, 90.00, 112.48, 90.00
R / Rfree (%)	22.7 / 28.8

The structure of Crystal Structure of Botulinum Neurotoxin Type B at pH 7.0 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 7.0 (pdb code 1s0f). 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 7.0, PDB code: 1s0f:
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 7.0


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 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1292 b:48.0 occ:1.00 O A:LYS567 2.2 35.4 1.0 O A:HOH1335 2.2 30.2 1.0 O A:ALA561 2.3 44.5 1.0 O A:PHE564 2.5 49.9 1.0 O A:HOH1641 2.8 40.3 1.0 C A:ALA561 3.3 42.7 1.0 C A:LYS567 3.4 35.1 1.0 C A:PHE564 3.6 50.0 1.0 CA A:ALA561 3.8 42.3 1.0 CA A:SER565 3.9 48.7 1.0 N A:LYS567 4.0 38.3 1.0 O A:SER565 4.0 46.9 1.0 C A:SER565 4.0 46.8 1.0 CA A:LYS567 4.1 36.4 1.0 N A:SER565 4.2 49.1 1.0 CB A:ALA561 4.3 41.7 1.0 O A:THR544 4.3 35.3 1.0 CB A:LYS567 4.4 36.7 1.0 N A:VAL568 4.4 33.0 1.0 N A:LEU562 4.5 42.5 1.0 O A:SER542 4.6 29.9 1.0 O A:LEU562 4.6 48.0 1.0 CA A:VAL568 4.6 29.7 1.0 N A:ASN566 4.7 44.1 1.0 O A:HOH1341 4.7 52.7 1.0 CA A:PHE564 4.8 50.4 1.0 C A:LEU562 4.8 46.8 1.0 CA A:LEU562 4.9 45.0 1.0 N A:PHE564 5.0 51.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Botulinum Neurotoxin Type B at pH 7.0


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 7.0 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1293 b:45.9 occ:1.00 ND2 A:ASN483 2.1 44.1 1.0 O A:HOH1552 2.2 38.1 1.0 O A:ILE279 2.3 25.7 1.0 OD2 A:ASP284 2.5 19.8 1.0 O A:PRO276 2.5 30.7 1.0 OD1 A:ASP284 3.0 19.4 1.0 CG A:ASP284 3.1 22.4 1.0 CG A:ASN483 3.2 43.5 1.0 C A:PRO276 3.4 30.9 1.0 C A:ILE279 3.4 25.3 1.0 OD1 A:ASN483 3.8 44.0 1.0 CB A:ILE279 3.9 22.9 1.0 CA A:ILE279 4.1 24.9 1.0 CA A:SER277 4.1 28.4 1.0 N A:SER277 4.1 29.2 1.0 N A:ILE279 4.3 24.8 1.0 O A:HOH1452 4.3 25.7 1.0 O A:THR280 4.3 26.0 1.0 C A:THR280 4.4 26.8 1.0 CB A:ASN483 4.4 44.0 1.0 CA A:PRO276 4.4 32.0 1.0 CG2 A:ILE279 4.5 21.3 1.0 N A:THR280 4.5 26.2 1.0 CB A:PRO276 4.5 32.6 1.0 C A:SER277 4.5 26.9 1.0 CB A:ASP284 4.6 21.0 1.0 O A:HOH1401 4.7 18.8 1.0 N A:PRO281 4.7 26.5 1.0 CA A:THR280 4.8 26.3 1.0 O A:SER277 4.8 26.7 1.0 O A:HOH1486 4.8 30.1 1.0 CE1 A:TYR269 4.9 23.7 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