Fluorine 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:

Bromine

(Br)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 5 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 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 Fluorine with other atoms in the F 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 B:F1 b:72.1 occ:1.00 F1 B:N7R1 0.0 72.1 1.0 C2 B:N7R1 1.3 73.1 1.0 C3 B:N7R1 2.3 73.0 1.0 C42 B:N7R1 2.3 74.7 1.0 F43 B:N7R1 2.7 75.7 1.0 C4 B:N7R1 3.5 73.8 1.0 CG C:ARG67 3.5 58.5 1.0 C6 B:N7R1 3.6 74.3 1.0 CB B:ARG38 4.0 76.0 1.0 C5 B:N7R1 4.0 74.2 1.0 CE B:MET42 4.1 63.4 1.0 O C:ARG67 4.1 62.8 1.0 CG B:MET42 4.3 63.8 1.0 CD C:ARG67 4.3 64.0 1.0 SD B:MET42 4.4 67.5 1.0 CB C:ASP71 4.6 67.7 1.0 OD2 C:ASP71 4.7 86.8 1.0 CA B:ARG38 4.7 75.2 1.0 CB C:ARG67 4.8 55.2 1.0 C C:ARG67 4.8 63.0 1.0 C7 B:N7R1 4.8 73.6 1.0 O B:ARG38 4.8 74.5 1.0 CA C:ARG67 4.9 57.6 1.0 CG C:ASP71 4.9 81.8 1.0 N C:ASP71 4.9 63.0 1.0 CA C:ASP71 5.0 65.0 1.0

Fluorine binding site 2 out of 5 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 Fluorine with other atoms in the F 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 B:F1 b:91.3 occ:1.00 F38 B:N7R1 0.0 91.3 1.0 C37 B:N7R1 1.4 88.9 1.0 F40 B:N7R1 2.2 92.0 1.0 F39 B:N7R1 2.2 88.8 1.0 C36 B:N7R1 2.3 82.0 1.0 O34 B:N7R1 2.3 72.1 1.0 N35 B:N7R1 2.3 76.0 1.0 C33 B:N7R1 2.3 72.3 1.0 C7 B:N7R1 3.3 73.6 1.0 C10 B:N7R1 3.3 69.5 1.0 C41 B:N7R1 3.4 75.0 1.0 NE1 B:TRP72 3.4 62.2 1.0 C11 B:N7R1 3.4 69.5 1.0 CD1 B:ILE41 3.7 70.5 1.0 C9 B:N7R1 3.9 70.7 1.0 N13 B:N7R1 4.2 67.5 1.0 CZ B:PHE92 4.2 83.8 1.0 CE2 B:TRP72 4.3 64.0 1.0 CD1 B:TRP72 4.4 61.0 1.0 CZ2 B:TRP72 4.4 64.9 1.0 CE1 B:PHE92 4.6 87.6 1.0 C6 B:N7R1 4.7 74.3 1.0 F43 B:N7R1 4.8 75.7 1.0

Fluorine binding site 3 out of 5 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 Fluorine with other atoms in the F binding site number 3 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 B:F1 b:88.8 occ:1.00 F39 B:N7R1 0.0 88.8 1.0 C37 B:N7R1 1.4 88.9 1.0 F38 B:N7R1 2.2 91.3 1.0 F40 B:N7R1 2.2 92.0 1.0 C36 B:N7R1 2.4 82.0 1.0 N35 B:N7R1 2.9 76.0 1.0 C7 B:N7R1 3.1 73.6 1.0 C41 B:N7R1 3.3 75.0 1.0 F43 B:N7R1 3.4 75.7 1.0 C33 B:N7R1 3.8 72.3 1.0 C6 B:N7R1 3.9 74.3 1.0 C42 B:N7R1 4.0 74.7 1.0 CD1 B:ILE41 4.1 70.5 1.0 O34 B:N7R1 4.2 72.1 1.0 C9 B:N7R1 4.3 70.7 1.0 C10 B:N7R1 4.5 69.5 1.0 C11 B:N7R1 4.8 69.5 1.0

Fluorine binding site 4 out of 5 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 Fluorine with other atoms in the F binding site number 4 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 B:F1 b:92.0 occ:1.00 F40 B:N7R1 0.0 92.0 1.0 C37 B:N7R1 1.4 88.9 1.0 F38 B:N7R1 2.2 91.3 1.0 F39 B:N7R1 2.2 88.8 1.0 C36 B:N7R1 2.4 82.0 1.0 N35 B:N7R1 3.5 76.0 1.0 O34 B:N7R1 3.7 72.1 1.0 C33 B:N7R1 4.0 72.3 1.0 CE1 B:PHE92 4.1 87.6 1.0 CZ B:PHE92 4.4 83.8 1.0 C41 B:N7R1 4.5 75.0 1.0 C7 B:N7R1 4.8 73.6 1.0

Fluorine binding site 5 out of 5 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 Fluorine with other atoms in the F binding site number 5 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 B:F1 b:75.7 occ:1.00 F43 B:N7R1 0.0 75.7 1.0 C42 B:N7R1 1.3 74.7 1.0 C6 B:N7R1 2.3 74.3 1.0 C2 B:N7R1 2.4 73.1 1.0 F1 B:N7R1 2.7 72.1 1.0 C7 B:N7R1 2.8 73.6 1.0 F39 B:N7R1 3.4 88.8 1.0 C5 B:N7R1 3.6 74.2 1.0 C3 B:N7R1 3.6 73.0 1.0 C9 B:N7R1 3.7 70.7 1.0 CB B:ARG38 3.9 76.0 1.0 CA B:ARG38 3.9 75.2 1.0 C41 B:N7R1 4.0 75.0 1.0 C4 B:N7R1 4.1 73.8 1.0 CE B:MET42 4.2 63.4 1.0 O B:ARG38 4.5 74.5 1.0 CD1 B:ILE41 4.5 70.5 1.0 C37 B:N7R1 4.6 88.9 1.0 CB B:ILE41 4.6 60.1 1.0 CG2 B:ILE41 4.6 59.2 1.0 C B:ARG38 4.7 76.4 1.0 N35 B:N7R1 4.8 76.0 1.0 F38 B:N7R1 4.8 91.3 1.0 C10 B:N7R1 4.8 69.5 1.0 N B:ARG38 4.9 77.5 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