Chlorine in PDB 4v2o: Structure of Saposin B in Complex with Chloroquine

The structure of Structure of Saposin B in Complex with Chloroquine, PDB code: 4v2o was solved by C.Zubieta, X.Lai, R.P.Doyle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.13
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.299, 75.299, 94.716, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 25.38

The binding sites of Chlorine atom in the Structure of Saposin B in Complex with Chloroquine (pdb code 4v2o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Saposin B in Complex with Chloroquine, PDB code: 4v2o:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Saposin B in Complex with Chloroquine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Saposin B in Complex with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1079 b:0.4 occ:0.50 CL B:CLQ1079 0.0 0.4 0.5 C7 B:CLQ1079 1.8 0.8 0.5 C6 B:CLQ1079 2.7 0.4 0.5 C8 B:CLQ1079 2.8 0.2 0.5 C5 B:CLQ1079 4.0 0.8 0.5 C9 B:CLQ1079 4.1 0.7 0.5 C4 B:CLQ1079 4.6 0.2 0.5 CB B:ALA72 4.8 52.2 1.0

Chlorine binding site 2 out of 3 in the Structure of Saposin B in Complex with Chloroquine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Saposin B in Complex with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1079 b:72.8 occ:0.50 CL C:CLQ1079 0.0 72.8 0.5 C7 C:CLQ1079 1.8 73.2 0.5 C6 C:CLQ1079 2.7 73.2 0.5 C8 C:CLQ1079 2.8 73.6 0.5 C1 C:CLQ1079 2.9 80.7 0.5 C2 C:CLQ1079 3.4 80.0 0.5 O A:HOH2015 3.6 69.2 1.0 C5 C:CLQ1079 4.0 73.0 0.5 N1 C:CLQ1079 4.0 81.0 0.5 C9 C:CLQ1079 4.1 73.4 0.5 O C:HOH2026 4.5 65.6 1.0 C4 C:CLQ1079 4.6 72.9 0.5 C3 C:CLQ1079 4.8 80.0 0.5

Chlorine binding site 3 out of 3 in the Structure of Saposin B in Complex with Chloroquine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Saposin B in Complex with Chloroquine within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1079 b:79.4 occ:0.50 CL C:CLQ1079 0.0 79.4 0.5 C7 C:CLQ1079 1.8 78.9 0.5 C6 C:CLQ1079 2.7 78.9 0.5 C8 C:CLQ1079 2.8 79.7 0.5 C1 C:CLQ1079 3.1 72.3 0.5 C2 C:CLQ1079 3.8 72.5 0.5 C5 C:CLQ1079 4.0 79.8 0.5 C9 C:CLQ1079 4.1 80.3 0.5 N1 C:CLQ1079 4.1 73.3 0.5 O C:HIS64 4.1 57.1 1.0 C4 C:CLQ1079 4.6 79.9 0.5 C C:HIS64 5.0 57.1 1.0

B.P.Huta, M.R.Mehlenbacher, Y.Nie, X.Lai, C.Zubieta, F.Bou-Abdallah, R.P.Doyle. The Lysosomal Protein Saposin B Binds Chloroquine. Chemmedchem V. 11 277 2016.
ISSN: ISSN 1860-7179
PubMed: 26616259
DOI: 10.1002/CMDC.201500494