Bromine in PDB 4p6j: Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside

The structure of Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside, PDB code: 4p6j was solved by N.H.Joh, R.Acharya, W.F.Degrado, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.79 / 2.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	41.450, 41.450, 63.990, 90.00, 90.00, 90.00
R / Rfree (%)	24.8 / 27.2

The binding sites of Bromine atom in the Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside (pdb code 4p6j). 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 Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside, PDB code: 4p6j:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside


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 Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2 b:44.8 occ:0.37 BR A:4BF2 0.0 44.8 0.4 CZ A:4BF2 1.9 48.3 1.0 CE1 A:4BF2 2.8 57.7 1.0 CE2 A:4BF2 2.8 50.8 1.0 CD1 A:4BF2 4.1 64.3 1.0 CD2 A:4BF2 4.1 56.6 1.0 CB A:ALA6 4.5 42.0 1.0 CG A:4BF2 4.6 64.6 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside


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 Computationally Designed Transmembrane Metallotransporter with 4-Bromophenylalanine in Octyl Glucoside within 5.0Å range: probe atom residue distance (Å) B Occ B:Br2 b:56.0 occ:0.61 BR B:4BF2 0.0 56.0 0.6 CZ B:4BF2 1.9 41.8 1.0 CE1 B:4BF2 2.8 46.0 1.0 CE2 B:4BF2 2.8 45.1 1.0 CD1 B:4BF2 4.1 49.7 1.0 CD2 B:4BF2 4.1 47.5 1.0 CE2 B:TYR1 4.6 45.5 1.0 CD2 B:TYR1 4.6 51.6 1.0 CG B:4BF2 4.6 50.8 1.0

N.H.Joh, T.Wang, M.Bhate, R.Acharya, Y.Wu, M.Grabe, M.Hong, G.Grigoryan, W.F.Degrado. De Novo Design of A Transmembrane Zn(II) Transporting Four-Helix Bundle Science 2014.
ISSN: ESSN 1095-9203