Bromine in PDB 4tpg: Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2

The structure of Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2, PDB code: 4tpg was solved by F.Guettou, E.M.Quistgaard, M.Raba, P.Moberg, C.Low, P.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	4.01 / 3.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	82.890, 108.090, 206.830, 90.00, 90.00, 90.00
R / Rfree (%)	26.1 / 29

The structure of Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Bromine atom in the Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2 (pdb code 4tpg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2, PDB code: 4tpg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br2 b:0.5 occ:1.00 BR1 E:DBY2 0.0 0.5 1.0 CE1 E:DBY2 1.9 0.3 1.0 CD1 E:DBY2 2.9 0.9 1.0 CZ E:DBY2 2.9 0.4 1.0 OH E:DBY2 3.1 0.5 1.0 CG E:DBY2 4.2 0.2 1.0 CE2 E:DBY2 4.2 0.5 1.0 O A:SER406 4.3 0.1 1.0 CA A:SER406 4.5 0.8 1.0 CD2 E:DBY2 4.7 0.5 1.0 CE1 A:TYR147 4.7 0.8 1.0 O A:VAL405 4.9 0.2 1.0 C A:SER406 4.9 0.5 1.0

Bromine binding site 2 out of 2 in the Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Selectivity Mechanism of A Bacterial Homologue of the Human Drug Peptide Transporters PEPT1 and PEPT2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br2 b:0.2 occ:1.01 BR2 E:DBY2 0.0 0.2 1.0 CE2 E:DBY2 1.9 0.5 1.0 CD2 E:DBY2 2.9 0.5 1.0 CZ E:DBY2 2.9 0.4 1.0 OH E:DBY2 3.1 0.5 1.0 CE1 A:PHE288 3.6 0.2 1.0 CD1 A:TYR291 4.0 0.9 1.0 CE1 A:TYR291 4.1 0.8 1.0 CZ A:PHE288 4.1 0.8 1.0 CG E:DBY2 4.2 0.2 1.0 CE1 E:DBY2 4.2 0.3 1.0 OE2 A:GLU402 4.2 0.3 1.0 CG A:TYR291 4.3 0.5 1.0 CD1 A:PHE288 4.5 0.5 1.0 CZ A:TYR291 4.5 0.2 1.0 O E:DBY2 4.5 0.8 1.0 CD2 A:TYR291 4.7 0.3 1.0 CD1 E:DBY2 4.7 0.9 1.0 CD A:GLU402 4.7 0.5 1.0 CE2 A:TYR291 4.8 0.5 1.0 CE1 A:PHE287 4.9 0.5 1.0 CB A:TYR291 4.9 1.0 1.0 CG A:GLU402 5.0 0.2 1.0

F.Guettou, E.M.Quistgaard, M.Raba, P.Moberg, C.Low, P.Nordlund. Selectivity Mechanism of A Bacterial Homolog of the Human Drug-Peptide Transporters PEPT1 and PEPT2. Nat.Struct.Mol.Biol. V. 21 728 2014.
ISSN: ESSN 1545-9985
PubMed: 25064511
DOI: 10.1038/NSMB.2860