Chlorine in PDB 4o9s: Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand

The structure of Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand, PDB code: 4o9s was solved by Z.Wang, S.Johnstone, N.P.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.30
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	85.737, 85.737, 118.806, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 26.1

The structure of Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand (pdb code 4o9s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand, PDB code: 4o9s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl215 b:33.2 occ:1.00 N A:SER95 3.0 32.6 1.0 N A:PHE96 3.0 32.4 1.0 N A:ASP72 3.2 36.0 1.0 O A:ASP72 3.3 35.2 1.0 N A:ALA94 3.6 32.3 1.0 CB A:PHE96 3.7 32.3 1.0 CA A:SER95 3.7 32.7 1.0 CA A:ALA71 3.8 37.0 1.0 C A:SER95 3.8 32.6 1.0 CA A:GLY92 3.8 31.0 1.0 C A:ASP72 3.8 35.2 1.0 CB A:ALA94 3.8 32.6 1.0 CA A:PHE96 3.9 32.3 1.0 C A:ALA94 3.9 32.7 1.0 CA A:ALA94 4.0 32.5 1.0 C A:ALA71 4.0 36.5 1.0 N A:VAL93 4.0 31.6 1.0 CB A:SER95 4.0 32.8 1.0 CA A:ASP72 4.1 35.6 1.0 CB A:ALA71 4.1 37.0 1.0 C A:GLY92 4.2 31.2 1.0 CG A:MET73 4.3 34.6 1.0 O A:PHE96 4.4 32.4 1.0 CE A:MET73 4.6 34.8 1.0 CB A:ASP72 4.7 35.8 1.0 C A:VAL93 4.7 32.1 1.0 C A:PHE96 4.7 32.4 1.0 N A:MET73 4.7 34.6 1.0 CA A:VAL93 4.9 31.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl216 b:49.6 occ:1.00 C19 A:2RY201 3.8 27.2 1.0 CD2 A:LEU35 4.1 29.5 1.0 C18 A:2RY201 4.5 27.2 1.0 CE1 A:PHE96 4.6 32.0 1.0 C20 A:2RY201 4.6 27.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Retinol-Binding Protein 4 (RBP4)in Complex with A Non-Retinoid Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl215 b:30.8 occ:1.00 N B:SER95 3.1 33.1 1.0 N B:PHE96 3.1 33.3 1.0 N B:ASP72 3.2 33.8 1.0 O B:ASP72 3.3 32.9 1.0 N B:ALA94 3.5 32.9 1.0 CB B:PHE96 3.7 33.3 1.0 CA B:ALA71 3.7 35.0 1.0 CA B:GLY92 3.8 31.5 1.0 C B:ASP72 3.8 33.1 1.0 CB B:ALA94 3.8 33.0 1.0 C B:ALA71 3.9 34.5 1.0 N B:VAL93 3.9 32.2 1.0 CA B:SER95 3.9 33.1 1.0 CA B:ALA94 4.0 33.0 1.0 CA B:PHE96 4.0 33.4 1.0 C B:SER95 4.0 33.2 1.0 C B:ALA94 4.0 33.1 1.0 CA B:ASP72 4.0 33.4 1.0 CB B:ALA71 4.1 35.0 1.0 CG B:MET73 4.2 32.5 1.0 C B:GLY92 4.2 31.8 1.0 CB B:SER95 4.2 33.2 1.0 CE B:MET73 4.4 32.7 1.0 O B:PHE96 4.5 33.4 1.0 CB B:ASP72 4.6 33.4 1.0 C B:VAL93 4.7 32.7 1.0 N B:MET73 4.7 32.6 1.0 C B:PHE96 4.8 33.5 1.0 CA B:VAL93 4.9 32.4 1.0 O B:CYS70 4.9 36.3 1.0

Y.Wang, R.Connors, P.Fan, X.Wang, Z.Wang, J.Liu, F.Kayser, J.C.Medina, S.Johnstone, H.Xu, S.Thibault, N.Walker, M.Conn, Y.Zhang, Q.Liu, M.P.Grillo, A.Motani, P.Coward, Z.Wang. Structure-Assisted Discovery of the First Non-Retinoid Ligands For Retinol-Binding Protein 4. Bioorg.Med.Chem.Lett. V. 24 2885 2014.
ISSN: ISSN 0960-894X
PubMed: 24835984
DOI: 10.1016/J.BMCL.2014.04.089