Chlorine in PDB 4kbb: Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A

All present enzymatic activity of Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A:
3.4.24.69;

The structure of Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A, PDB code: 4kbb was solved by R.P.A.Berntsson, L.Peng, M.Dong, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.82 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.163, 158.237, 75.244, 90.00, 108.44, 90.00
R / Rfree (%)	15.6 / 18.9

The structure of Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A (pdb code 4kbb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A, PDB code: 4kbb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1300 b:38.2 occ:1.00 OE2 A:GLU997 3.3 59.7 1.0 NZ A:LYS1106 3.4 29.8 1.0 CE2 A:PHE1101 3.5 8.6 1.0 CZ A:PHE1101 3.6 10.1 1.0 CD A:GLU997 3.9 56.1 1.0 NH1 A:ARG1001 4.2 10.8 1.0 NH2 A:ARG1001 4.2 8.4 1.0 NE2 A:GLN1281 4.3 14.5 1.0 OE1 A:GLU997 4.4 58.4 1.0 CG A:GLU997 4.5 45.1 1.0 CB A:ALA1103 4.6 15.5 1.0 CG2 A:ILE995 4.6 16.0 1.0 CE A:LYS1106 4.6 26.8 1.0 CZ A:ARG1001 4.7 8.4 1.0 CD2 A:PHE1101 4.8 9.4 1.0 CE1 A:PHE1101 4.8 9.8 1.0 CD A:LYS1106 4.9 25.1 1.0 CA A:ALA1103 4.9 18.8 1.0 CD A:GLN1281 4.9 13.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Botulinum Neurotoxin B Binding Domain in Complex with Both Synaptotagmin II and GD1A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1300 b:52.9 occ:1.00 NH1 B:ARG1001 3.2 19.8 1.0 NZ B:LYS1106 3.4 36.5 1.0 NH2 B:ARG1001 3.7 11.8 1.0 CE2 B:PHE1101 3.9 12.1 1.0 CZ B:ARG1001 3.9 14.3 1.0 NE2 B:GLN1281 4.1 14.5 1.0 CZ B:PHE1101 4.2 9.1 1.0 OE1 B:GLN1281 4.4 22.5 1.0 CG2 B:ILE995 4.4 23.4 1.0 CD B:GLN1281 4.5 20.3 1.0 CE1 B:PHE1087 4.5 8.6 1.0 CE B:LYS1106 4.6 33.0 1.0 CD B:LYS1106 4.7 27.3 1.0 CD2 B:PHE1101 4.9 12.4 1.0

R.P.Berntsson, L.Peng, M.Dong, P.Stenmark. Structure of Dual Receptor Binding to Botulinum Neurotoxin B. Nat Commun V. 4 2058 2013.
ISSN: ESSN 2041-1723
PubMed: 23807078
DOI: 10.1038/NCOMMS3058