Bromine in PDB 3n7r: Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism

The structure of Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism, PDB code: 3n7r was solved by E.Ter Haar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.55 / 2.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	77.940, 118.200, 133.260, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 26.7

The structure of Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism also contains other interesting chemical elements:

Fluorine

(F)

5 atoms

The binding sites of Bromine atom in the Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism (pdb code 3n7r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism, PDB code: 3n7r:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:77.1 occ:0.69 BR17 A:3N61 0.0 77.1 0.7 C16 A:3N61 1.8 80.0 1.0 C15 A:3N61 2.7 81.5 1.0 C18 A:3N61 2.8 83.3 1.0 O19 A:3N61 3.0 83.8 1.0 O D:ALA70 3.5 79.0 1.0 C D:ALA70 3.6 79.5 1.0 N D:ASP71 3.6 77.7 1.0 CA D:ASP71 3.7 78.4 1.0 CB D:TRP74 3.8 77.5 1.0 CB D:ALA70 4.0 74.7 1.0 C2 A:3N61 4.0 75.5 1.0 C14 A:3N61 4.1 82.8 1.0 C20 A:3N61 4.1 86.5 1.0 OD2 D:ASP71 4.3 94.6 1.0 CE A:MET42 4.3 91.9 1.0 CG D:TRP74 4.3 79.4 1.0 N1 A:3N61 4.4 74.4 1.0 CA D:ALA70 4.4 74.0 1.0 CB D:ASP71 4.5 80.8 1.0 CE3 D:TRP74 4.6 80.2 1.0 CZ2 D:TRP84 4.6 67.3 1.0 CD2 D:TRP74 4.6 79.5 1.0 C22 A:3N61 4.7 84.5 1.0 CH2 D:TRP84 4.8 68.0 1.0 C D:ASP71 4.8 81.6 1.0 CG D:ASP71 4.9 89.6 1.0 SD A:MET42 4.9 95.3 1.0 O D:ARG67 5.0 83.4 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:90.7 occ:0.69 BR21 A:3N61 0.0 90.7 0.7 C20 A:3N61 1.8 86.5 1.0 C22 A:3N61 2.8 84.5 1.0 C18 A:3N61 2.8 83.3 1.0 O19 A:3N61 3.1 83.8 1.0 CA A:ARG38 4.0 0.6 1.0 C4 A:3N61 4.0 78.2 1.0 CB A:ARG38 4.0 0.9 1.0 C14 A:3N61 4.1 82.8 1.0 C16 A:3N61 4.1 80.0 1.0 CD1 A:ILE41 4.5 0.2 1.0 C15 A:3N61 4.6 81.5 1.0 N A:ARG38 4.6 0.0 1.0 C2 A:3N61 5.0 75.5 1.0 C6 A:3N61 5.0 84.8 1.0 C3 A:3N61 5.0 76.5 1.0

E.Ter Haar, C.M.Koth, N.Abdul-Manan, L.Swenson, J.T.Coll, J.A.Lippke, C.A.Lepre, M.Garcia-Guzman, J.M.Moore. Crystal Structure of the Ectodomain Complex of the Cgrp Receptor, A Class-B Gpcr, Reveals the Site of Drug Antagonism. Structure V. 18 1083 2010.
ISSN: ISSN 0969-2126
PubMed: 20826335
DOI: 10.1016/J.STR.2010.05.014