Chlorine in PDB 5dqf: Horse Serum Albumin (Esa) in Complex with Cetirizine

The structure of Horse Serum Albumin (Esa) in Complex with Cetirizine, PDB code: 5dqf was solved by K.B.Handing, I.G.Shabalin, K.A.Majorek, M.Chruszcz, S.C.Almo, W.Minor, Newyork Structural Genomics Research Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.00 / 2.15
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	94.234, 94.234, 141.893, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 24.1

The binding sites of Chlorine atom in the Horse Serum Albumin (Esa) in Complex with Cetirizine (pdb code 5dqf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Horse Serum Albumin (Esa) in Complex with Cetirizine, PDB code: 5dqf:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:0.7 occ:1.00 CLAA A:LCR612 0.0 0.7 1.0 CAX A:LCR612 1.8 83.8 1.0 CAT A:LCR612 2.7 81.3 1.0 CAU A:LCR612 2.7 79.8 1.0 O A:LEU154 3.6 45.4 1.0 CB A:LEU154 3.8 48.2 1.0 O A:HOH903 3.8 51.5 1.0 CA A:LEU154 3.8 46.3 1.0 CB A:ALA157 3.9 52.3 1.0 CAP A:LCR612 4.0 74.8 1.0 CAQ A:LCR612 4.0 74.0 1.0 C A:LEU154 4.2 45.6 1.0 CD2 A:LEU154 4.2 52.0 1.0 CG A:LEU154 4.3 51.3 1.0 CD1 A:LEU154 4.4 53.0 1.0 CG A:GLU158 4.5 66.3 1.0 OE2 A:GLU158 4.5 75.5 1.0 CD1 A:LEU138 4.5 50.5 1.0 CAM A:LCR612 4.6 72.5 1.0 CE A:LYS17 4.6 54.9 1.0 CD2 A:LEU138 4.7 48.3 1.0 NZ A:LYS17 4.9 56.8 1.0 CG A:LEU138 5.0 49.2 1.0

Chlorine binding site 2 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:89.5 occ:0.80 CLAA A:CZE613 0.0 89.5 0.8 CAX A:CZE613 1.7 83.3 0.8 CAU A:CZE613 2.7 81.2 0.8 CAT A:CZE613 2.7 79.2 0.8 CA A:GLY327 3.6 48.0 1.0 CAQ A:CZE613 4.0 78.5 0.8 CAP A:CZE613 4.0 77.5 0.8 CG2 A:VAL215 4.0 41.7 1.0 N A:GLY327 4.3 50.5 1.0 O A:ASP323 4.4 70.5 1.0 CAM A:CZE613 4.5 77.4 0.8 CB A:VAL215 4.6 41.4 1.0 CA A:ALA212 4.6 45.2 1.0 CD2 A:LEU330 4.6 41.3 1.0 C A:GLY327 4.8 47.4 1.0 CG1 A:VAL215 4.9 43.2 1.0 O A:GLY327 4.9 47.0 1.0 N A:ALA212 5.0 43.5 1.0

Chlorine binding site 3 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:54.5 occ:1.00 O A:HOH770 3.0 59.7 1.0 OG A:SER192 3.2 50.5 1.0 N A:TYR147 3.4 42.9 1.0 C A:HIS145 3.5 44.6 1.0 CA A:HIS145 3.5 44.9 1.0 CB A:HIS145 3.7 45.0 1.0 N A:PRO146 3.7 45.7 1.0 CD A:PRO146 3.7 48.0 1.0 O A:HOH784 3.8 54.1 1.0 CB A:TYR147 3.9 41.4 1.0 N A:PHE148 3.9 43.4 1.0 CD A:ARG196 4.0 42.7 1.0 O A:HIS145 4.0 42.9 1.0 CA A:TYR147 4.0 41.7 1.0 C A:TYR147 4.1 42.0 1.0 CD2 A:TYR147 4.3 43.5 1.0 ND1 A:HIS145 4.5 49.7 1.0 C A:PRO146 4.5 43.8 1.0 OD1 A:ASP108 4.5 60.2 1.0 CG A:PRO146 4.6 48.5 1.0 CG A:HIS145 4.6 47.6 1.0 O A:SER192 4.6 40.9 1.0 CB A:SER192 4.6 45.6 1.0 CA A:PRO146 4.6 45.6 1.0 CG A:TYR147 4.6 42.6 1.0 CB A:ARG196 4.6 41.3 1.0 CG A:ARG196 4.7 43.5 1.0 NE A:ARG196 4.8 44.1 1.0 CA A:PHE148 4.8 43.2 1.0 N A:HIS145 4.9 46.8 1.0 O A:TYR147 4.9 39.6 1.0

Chlorine binding site 4 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl615 b:61.2 occ:1.00 NZ A:LYS544 3.2 60.0 1.0 OD2 A:ASP401 3.7 54.6 1.0 CE2 A:TYR400 4.1 46.6 1.0 CE A:LYS544 4.2 58.8 1.0 CD2 A:TYR400 4.2 46.4 1.0 CG A:ASP401 4.3 49.7 1.0 OD1 A:ASP401 4.3 53.1 1.0 O A:HOH815 4.5 28.3 1.0

Chlorine binding site 5 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:67.8 occ:1.00 N A:GLU207 3.2 52.0 1.0 N A:ARG208 3.7 52.4 1.0 C A:GLY206 3.9 51.5 1.0 CA A:GLY206 3.9 52.6 1.0 CB A:GLU207 3.9 55.5 1.0 CA A:GLU207 4.0 52.1 1.0 CB A:ARG208 4.3 60.0 1.0 C A:GLU207 4.3 50.9 1.0 CA A:ARG208 4.6 54.5 1.0 O A:GLY206 4.9 49.9 1.0 O A:PHE205 4.9 49.7 1.0

Chlorine binding site 6 out of 6 in the Horse Serum Albumin (Esa) in Complex with Cetirizine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Horse Serum Albumin (Esa) in Complex with Cetirizine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl617 b:81.7 occ:1.00 NZ A:LYS221 3.4 55.7 1.0 NH1 A:ARG217 3.7 55.4 1.0 CE A:LYS221 4.0 52.6 1.0 OE1 A:GLU291 4.0 69.4 1.0 NZ A:LYS194 4.1 61.5 1.0 NE A:ARG217 4.2 50.1 1.0 O A:ALA290 4.3 49.9 1.0 CZ A:ARG217 4.4 53.2 1.0 CE A:LYS194 4.7 58.0 1.0 CD A:GLU291 4.8 64.6 1.0 O A:HOH875 4.9 69.4 1.0 CA A:GLU291 5.0 53.2 1.0

K.B.Handing, I.G.Shabalin, K.Szlachta, K.A.Majorek, W.Minor. Crystal Structure of Equine Serum Albumin in Complex with Cetirizine Reveals A Novel Drug Binding Site. Mol.Immunol. V. 71 143 2016.
ISSN: ISSN 0161-5890
PubMed: 26896718
DOI: 10.1016/J.MOLIMM.2016.02.003