Bromine in PDB 4xwk: P-Glycoprotein Co-Crystallized with Bde-100

All present enzymatic activity of P-Glycoprotein Co-Crystallized with Bde-100:
3.6.3.44;

The structure of P-Glycoprotein Co-Crystallized with Bde-100, PDB code: 4xwk was solved by A.P.Mcgrath, S.D.Rees, G.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.57 / 3.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.000, 138.160, 185.150, 90.00, 90.00, 90.00
R / Rfree (%)	26.3 / 28.2

The binding sites of Bromine atom in the P-Glycoprotein Co-Crystallized with Bde-100 (pdb code 4xwk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the P-Glycoprotein Co-Crystallized with Bde-100, PDB code: 4xwk:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the P-Glycoprotein Co-Crystallized with Bde-100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P-Glycoprotein Co-Crystallized with Bde-100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:1.00 BR2 A:4C81301 0.0 0.2 1.0 CAF A:4C81301 1.9 0.2 1.0 CAE A:4C81301 2.9 0.2 1.0 CAA A:4C81301 2.9 0.2 1.0 OAJ A:4C81301 3.1 0.2 1.0 CG A:PHE728 3.8 89.8 1.0 CB A:PHE728 3.8 89.8 1.0 CAK A:4C81301 3.8 0.2 1.0 CAL A:4C81301 4.0 0.2 1.0 CD2 A:PHE728 4.0 89.8 1.0 OG A:SER725 4.0 0.3 1.0 CAD A:4C81301 4.3 0.2 1.0 CAB A:4C81301 4.3 0.2 1.0 CD1 A:PHE728 4.3 89.8 1.0 CA A:SER725 4.3 0.2 1.0 CE1 A:PHE979 4.4 87.9 1.0 CZ A:PHE979 4.6 87.9 1.0 CE2 A:PHE728 4.6 89.8 1.0 O A:PHE724 4.7 0.0 1.0 CB A:SER725 4.7 0.1 1.0 CAC A:4C81301 4.8 0.2 1.0 N A:SER725 4.8 0.2 1.0 CB A:SER975 4.9 0.2 1.0 CE1 A:PHE728 4.9 89.8 1.0 C A:PHE724 5.0 0.1 1.0 CAP A:4C81301 5.0 0.2 1.0

Bromine binding site 2 out of 5 in the P-Glycoprotein Co-Crystallized with Bde-100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of P-Glycoprotein Co-Crystallized with Bde-100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:1.00 BR1 A:4C81301 0.0 0.2 1.0 CAD A:4C81301 1.9 0.2 1.0 CAC A:4C81301 2.8 0.2 1.0 CAE A:4C81301 2.9 0.2 1.0 O A:GLN721 4.0 0.3 1.0 CAB A:4C81301 4.2 0.2 1.0 CAF A:4C81301 4.2 0.2 1.0 CB A:PHE724 4.3 97.5 1.0 OH A:TYR303 4.4 97.6 1.0 CD1 A:PHE979 4.4 87.9 1.0 CD2 A:PHE724 4.5 97.5 1.0 CE1 A:PHE979 4.6 87.9 1.0 CZ A:TYR303 4.6 97.6 1.0 CE1 A:TYR303 4.6 97.6 1.0 CAA A:4C81301 4.7 0.2 1.0 CG A:PHE724 4.7 97.5 1.0 C A:GLN721 4.7 0.8 1.0 CG A:GLN721 4.8 94.8 1.0 CB A:GLN721 4.8 94.8 1.0 CA A:GLN721 4.9 0.0 1.0

Bromine binding site 3 out of 5 in the P-Glycoprotein Co-Crystallized with Bde-100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of P-Glycoprotein Co-Crystallized with Bde-100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:1.00 BR3 A:4C81301 0.0 0.2 1.0 CAB A:4C81301 1.9 0.2 1.0 CAC A:4C81301 2.9 0.2 1.0 CAA A:4C81301 2.9 0.2 1.0 OAJ A:4C81301 3.2 0.2 1.0 CAK A:4C81301 3.4 0.2 1.0 CD2 A:TYR303 3.7 97.6 1.0 CZ A:PHE755 3.7 0.5 1.0 CAL A:4C81301 3.9 0.2 1.0 CAP A:4C81301 3.9 0.2 1.0 CG A:TYR303 3.9 97.6 1.0 CB A:TYR303 4.0 97.6 1.0 O A:TYR303 4.0 0.6 1.0 CE1 A:PHE755 4.0 0.5 1.0 CD2 A:TYR306 4.1 99.5 1.0 CA A:TYR303 4.2 0.1 1.0 CAD A:4C81301 4.2 0.2 1.0 CAF A:4C81301 4.3 0.2 1.0 BR4 A:4C81301 4.4 0.2 1.0 CE2 A:TYR303 4.4 97.6 1.0 CB A:TYR306 4.5 99.5 1.0 C A:TYR303 4.5 0.8 1.0 CAM A:4C81301 4.7 0.2 1.0 CD1 A:TYR303 4.8 97.6 1.0 CAE A:4C81301 4.8 0.2 1.0 CAO A:4C81301 4.8 0.2 1.0 CG A:TYR306 4.8 99.5 1.0 CE2 A:PHE755 4.9 0.5 1.0 CE2 A:TYR306 5.0 99.5 1.0

Bromine binding site 4 out of 5 in the P-Glycoprotein Co-Crystallized with Bde-100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of P-Glycoprotein Co-Crystallized with Bde-100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:1.00 BR4 A:4C81301 0.0 0.2 1.0 CAP A:4C81301 1.9 0.2 1.0 CAO A:4C81301 2.9 0.2 1.0 CAK A:4C81301 2.9 0.2 1.0 OAJ A:4C81301 3.1 0.2 1.0 CZ A:PHE331 3.5 92.7 1.0 CB A:PHE310 3.9 88.0 1.0 CE2 A:PHE331 3.9 92.7 1.0 CG A:PHE310 4.0 88.0 1.0 CAN A:4C81301 4.1 0.2 1.0 CAL A:4C81301 4.1 0.2 1.0 CB A:TYR306 4.2 99.5 1.0 CE1 A:PHE728 4.3 89.8 1.0 CD1 A:PHE728 4.3 89.8 1.0 CD1 A:PHE310 4.3 88.0 1.0 BR3 A:4C81301 4.4 0.2 1.0 CA A:ALA307 4.4 0.2 1.0 CAA A:4C81301 4.4 0.2 1.0 N A:ALA307 4.5 0.2 1.0 CE1 A:PHE331 4.5 92.7 1.0 C A:TYR306 4.5 0.5 1.0 CD2 A:PHE310 4.6 88.0 1.0 O A:TYR306 4.6 0.6 1.0 CAM A:4C81301 4.6 0.2 1.0 CAB A:4C81301 5.0 0.2 1.0

Bromine binding site 5 out of 5 in the P-Glycoprotein Co-Crystallized with Bde-100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of P-Glycoprotein Co-Crystallized with Bde-100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:1.00 BR5 A:4C81301 0.0 0.2 1.0 CAN A:4C81301 1.9 0.2 1.0 CAO A:4C81301 2.8 0.2 1.0 CAM A:4C81301 2.9 0.2 1.0 CG2 A:ILE727 3.6 0.9 1.0 CD1 A:PHE755 3.8 0.5 1.0 CG A:PHE755 3.8 0.5 1.0 CB A:PHE755 3.9 0.5 1.0 CAP A:4C81301 4.1 0.2 1.0 CG2 A:VAL731 4.1 0.1 1.0 CAL A:4C81301 4.2 0.2 1.0 CE1 A:PHE755 4.4 0.5 1.0 CD2 A:PHE755 4.5 0.5 1.0 CAK A:4C81301 4.7 0.2 1.0 CA A:SER752 4.7 0.7 1.0 OG A:SER752 4.8 0.5 1.0 CB A:ILE727 4.9 0.2 1.0

S.C.Nicklisch, S.D.Rees, A.P.Mcgrath, T.Gokirmak, L.T.Bonito, L.M.Vermeer, C.Cregger, G.Loewen, S.Sandin, G.Chang, A.Hamdoun. Global Marine Pollutants Inhibit P-Glycoprotein: Environmental Levels, Inhibitory Effects, and Cocrystal Structure. Sci Adv V. 2 00001 2016.
ISSN: ESSN 2375-2548
PubMed: 27152359
DOI: 10.1126/SCIADV.1600001