Bromine in PDB 8tnv: Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas

The structure of Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas, PDB code: 8tnv was solved by S.Munoz, G.Vallejos-Baccelliere, A.Manubens, M.Salazar, A.F.Z.Nascimento, A.L.B.Ambrosio, M.I.Becker, V.Guixe, V.Castro-Fernandez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.41 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.682, 103.368, 119.048, 90, 90, 90
R / Rfree (%)	16.6 / 18.6

The structure of Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas also contains other interesting chemical elements:

Copper

(Cu)

4 atoms

The binding sites of Bromine atom in the Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas (pdb code 8tnv). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas, PDB code: 8tnv:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:14.9 occ:0.94 O A:HOH572 3.4 16.5 1.0 O A:HOH595 3.4 21.9 1.0 O A:HOH715 3.5 22.4 1.0 N A:ARG128 3.5 12.0 1.0 O A:ARG128 3.9 14.5 1.0 CB A:THR127 4.0 14.3 1.0 CA A:THR127 4.0 11.3 1.0 CE1 A:HIS113 4.1 17.7 1.0 C A:THR127 4.3 11.5 1.0 NE2 A:HIS113 4.3 15.5 1.0 CG2 A:THR127 4.3 14.0 1.0 CA A:ARG128 4.4 11.7 1.0 CB A:ARG128 4.5 11.2 1.0 C A:ARG128 4.6 12.1 1.0

Bromine binding site 2 out of 3 in the Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:16.2 occ:0.91 N A:GLN230 3.4 15.2 1.0 N A:ASP231 3.4 14.6 1.0 N B:VAL386 3.4 13.8 1.0 O A:HOH618 3.4 25.2 1.0 C A:HIS228 3.5 13.5 1.0 CA B:SER385 3.6 14.0 1.0 CA A:HIS228 3.6 13.4 1.0 CG A:ASP231 3.7 18.7 1.0 N A:ILE229 3.7 14.5 1.0 CB A:GLN230 3.7 17.4 0.4 OD2 A:ASP231 3.7 17.7 1.0 O A:HOH617 3.8 33.0 1.0 CB A:GLN230 3.8 17.4 0.6 CB B:SER385 3.8 13.8 1.0 CA A:GLN230 3.9 16.7 0.4 CA A:GLN230 3.9 16.7 0.6 OD1 A:ASP231 3.9 22.5 1.0 O A:HIS228 4.0 15.5 1.0 C B:SER385 4.0 14.7 1.0 CB A:ASP231 4.1 15.8 1.0 C A:GLN230 4.1 17.7 1.0 O A:HOH688 4.2 29.8 1.0 CG2 B:VAL386 4.2 15.8 1.0 CB B:VAL386 4.3 15.9 1.0 CA A:ASP231 4.3 17.8 1.0 C A:ILE229 4.3 16.1 1.0 CA B:VAL386 4.4 14.0 1.0 ND1 A:HIS228 4.4 16.5 1.0 O B:PRO384 4.4 18.2 1.0 CB A:HIS228 4.5 16.4 1.0 CG A:GLN230 4.5 17.6 0.4 CA A:ILE229 4.6 15.4 1.0 O B:VAL386 4.6 14.6 1.0 N A:HIS228 4.7 12.8 1.0 CG A:GLN230 4.7 17.7 0.6 CG A:HIS228 4.8 13.6 1.0 N B:SER385 4.8 11.8 1.0

Bromine binding site 3 out of 3 in the Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Hemocyanin Functional Unit Cchb-G of Concholepas Concholepas within 5.0Å range: probe atom residue distance (Å) B Occ B:Br407 b:14.8 occ:0.76 N B:ASP231 3.3 15.1 1.0 N A:VAL386 3.3 12.8 1.0 N B:GLN230 3.4 14.4 1.0 O A:HOH870 3.5 31.1 1.0 C B:HIS228 3.6 13.7 1.0 CA A:SER385 3.6 11.0 1.0 CA B:HIS228 3.6 13.8 1.0 CG B:ASP231 3.7 18.8 1.0 N B:ILE229 3.7 13.8 1.0 CB B:GLN230 3.8 17.7 1.0 OD2 B:ASP231 3.8 19.4 1.0 CB A:SER385 3.8 12.6 1.0 CA B:GLN230 3.9 13.8 1.0 OD1 B:ASP231 3.9 19.1 1.0 O B:HIS228 4.0 15.1 1.0 C A:SER385 4.0 14.6 1.0 O B:HOH723 4.1 30.2 1.0 CB B:ASP231 4.1 15.2 1.0 C B:GLN230 4.1 14.4 1.0 CA B:ASP231 4.3 15.2 1.0 CG2 A:VAL386 4.3 15.4 1.0 ND1 B:HIS228 4.3 14.1 1.0 CB A:VAL386 4.3 12.5 1.0 C B:ILE229 4.4 18.4 1.0 CA A:VAL386 4.4 11.4 1.0 O A:PRO384 4.4 18.0 1.0 CB B:HIS228 4.5 13.9 1.0 O A:VAL386 4.6 15.6 1.0 CA B:ILE229 4.6 13.6 1.0 N B:HIS228 4.7 14.1 1.0 CG B:GLN230 4.7 17.3 1.0 CG B:HIS228 4.8 13.7 1.0 N A:SER385 4.8 13.5 1.0 O B:HOH511 4.8 30.7 1.0 C A:VAL386 5.0 14.4 1.0

S.M.Munoz, G.Vallejos-Baccelliere, A.Manubens, M.L.Salazar, A.F.Z.Nascimento, P.Tapia-Reyes, C.Meneses, A.L.B.Ambrosio, M.I.Becker, V.Guixe, V.Castro-Fernandez. Structural Insights Into A Functional Unit From An Immunogenic Mollusk Hemocyanin. Structure 2024.
ISSN: ISSN 0969-2126
PubMed: 38513659
DOI: 10.1016/J.STR.2024.02.018