Bromine in PDB 4tph: 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: 4tph was solved by F.Guettou, E.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)	29.54 / 3.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.650, 107.680, 204.210, 90.00, 90.00, 90.00
R / Rfree (%)	25.1 / 30.7

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 4tph). 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: 4tph:
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 A:Br604 b:0.4 occ:1.00 BR1 A:DBY604 0.0 0.4 1.0 CE1 A:DBY604 1.9 0.8 1.0 CD1 A:DBY604 2.9 0.7 1.0 CZ A:DBY604 2.9 0.1 1.0 OH A:DBY604 3.1 0.1 1.0 CG A:DBY604 4.2 0.5 1.0 CE2 A:DBY604 4.2 0.9 1.0 CE1 A:TYR147 4.3 93.7 1.0 CD1 A:TYR147 4.5 92.8 1.0 CB A:SER406 4.5 0.3 1.0 CA A:SER406 4.7 0.1 1.0 CD2 A:DBY604 4.7 1.0 1.0 CZ A:TYR147 5.0 97.6 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 A:Br604 b:0.4 occ:1.00 BR2 A:DBY604 0.0 0.4 1.0 CE2 A:DBY604 1.9 0.9 1.0 CD2 A:DBY604 2.9 1.0 1.0 CZ A:DBY604 2.9 0.1 1.0 OH A:DBY604 3.1 0.1 1.0 CG A:GLU402 3.7 0.4 1.0 CE1 A:TYR291 3.9 0.4 1.0 CE1 A:PHE287 4.0 98.0 1.0 CD1 A:TYR291 4.0 93.7 1.0 CD A:GLU402 4.1 0.9 1.0 CG A:DBY604 4.2 0.5 1.0 CE1 A:DBY604 4.2 0.8 1.0 OE2 A:GLU402 4.2 0.9 1.0 CZ A:TYR291 4.3 0.5 1.0 CG A:TYR291 4.5 87.2 1.0 CB A:GLU402 4.6 85.7 1.0 CZ A:PHE287 4.6 91.9 1.0 CE1 A:PHE288 4.7 92.9 1.0 CD1 A:DBY604 4.7 0.7 1.0 CE2 A:TYR291 4.8 0.5 1.0 OE1 A:GLU402 4.8 0.9 1.0 CD2 A:TYR291 4.9 98.8 1.0 OH A:TYR291 4.9 0.5 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