Bromine in PDB 6ujr: P-Glycoprotein Mutant-F724A and C952A-with BDE100

All present enzymatic activity of P-Glycoprotein Mutant-F724A and C952A-with BDE100:
7.6.2.1; 7.6.2.2;

The structure of P-Glycoprotein Mutant-F724A and C952A-with BDE100, PDB code: 6ujr was solved by S.G.Aller, C.A.Le, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 4.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.397, 138.027, 193.888, 90.00, 90.00, 90.00
R / Rfree (%)	27.1 / 29.5

The binding sites of Bromine atom in the P-Glycoprotein Mutant-F724A and C952A-with BDE100 (pdb code 6ujr). 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 Mutant-F724A and C952A-with BDE100, PDB code: 6ujr:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the P-Glycoprotein Mutant-F724A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P-Glycoprotein Mutant-F724A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.9 occ:0.35 BR2 A:4C81301 0.0 0.9 0.4 CAF A:4C81301 1.9 0.3 0.4 CAA A:4C81301 2.9 0.9 0.4 CAE A:4C81301 2.9 0.1 0.4 OAJ A:4C81301 3.0 0.0 0.4 CG2 A:VAL978 3.5 0.3 1.0 CAK A:4C81301 4.0 0.2 0.4 CAB A:4C81301 4.2 0.8 0.4 CAD A:4C81301 4.2 0.3 0.4 CD1 A:TYR949 4.4 0.0 1.0 CG1 A:VAL978 4.4 0.9 1.0 CB A:VAL978 4.5 0.6 1.0 CAL A:4C81301 4.5 0.2 0.4 CAC A:4C81301 4.7 0.9 0.4 CE1 A:TYR949 4.8 0.2 1.0 CG A:TYR949 4.9 0.1 1.0

Bromine binding site 2 out of 5 in the P-Glycoprotein Mutant-F724A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of P-Glycoprotein Mutant-F724A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.6 occ:0.35 BR1 A:4C81301 0.0 0.6 0.4 CAD A:4C81301 1.9 0.3 0.4 CAE A:4C81301 2.9 0.1 0.4 CAC A:4C81301 2.9 0.9 0.4 CAF A:4C81301 4.2 0.3 0.4 CAB A:4C81301 4.2 0.8 0.4 CAA A:4C81301 4.7 0.9 0.4 CD2 A:LEU64 4.8 0.3 1.0

Bromine binding site 3 out of 5 in the P-Glycoprotein Mutant-F724A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of P-Glycoprotein Mutant-F724A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:1.0 occ:0.35 BR3 A:4C81301 0.0 1.0 0.4 CAB A:4C81301 1.9 0.8 0.4 CAC A:4C81301 2.9 0.9 0.4 CAA A:4C81301 2.9 0.9 0.4 CAK A:4C81301 3.1 0.2 0.4 OAJ A:4C81301 3.2 0.0 0.4 CE2 A:PHE332 3.4 0.4 1.0 SD A:MET68 3.4 0.6 1.0 CAL A:4C81301 3.4 0.2 0.4 CAP A:4C81301 3.5 0.9 0.4 CD2 A:PHE332 3.5 0.4 1.0 CE A:MET68 3.9 0.9 1.0 CAM A:4C81301 4.1 0.3 0.4 CAO A:4C81301 4.1 0.5 0.4 CAD A:4C81301 4.2 0.3 0.4 CAF A:4C81301 4.2 0.3 0.4 BR4 A:4C81301 4.2 0.8 0.4 CAN A:4C81301 4.4 0.2 0.4 CZ A:PHE332 4.4 0.6 1.0 CG A:PHE332 4.7 0.3 1.0 CAE A:4C81301 4.7 0.1 0.4

Bromine binding site 4 out of 5 in the P-Glycoprotein Mutant-F724A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of P-Glycoprotein Mutant-F724A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.8 occ:0.35 BR4 A:4C81301 0.0 0.8 0.4 CAP A:4C81301 1.9 0.9 0.4 CAK A:4C81301 2.9 0.2 0.4 CAO A:4C81301 2.9 0.5 0.4 OAJ A:4C81301 3.0 0.0 0.4 CE1 A:PHE71 3.3 0.6 1.0 CD2 A:PHE974 3.3 0.2 1.0 CZ A:PHE71 3.4 0.6 1.0 CD1 A:PHE71 3.9 0.9 1.0 CE2 A:PHE974 4.1 0.8 1.0 OH A:TYR949 4.1 0.7 1.0 CD1 A:LEU971 4.1 0.8 1.0 CAA A:4C81301 4.2 0.9 0.4 CAL A:4C81301 4.2 0.2 0.4 CG A:PHE974 4.2 0.7 1.0 CAN A:4C81301 4.2 0.2 0.4 BR3 A:4C81301 4.2 1.0 0.4 CE2 A:PHE71 4.2 0.3 1.0 CB A:PHE974 4.2 0.2 1.0 CE1 A:TYR949 4.3 0.2 1.0 CZ A:PHE953 4.6 0.4 1.0 CZ A:TYR949 4.6 0.1 1.0 CG A:PHE71 4.7 0.1 1.0 CAB A:4C81301 4.7 0.8 0.4 CAM A:4C81301 4.7 0.3 0.4 CD2 A:PHE71 4.8 0.7 1.0

Bromine binding site 5 out of 5 in the P-Glycoprotein Mutant-F724A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of P-Glycoprotein Mutant-F724A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.7 occ:0.35 BR5 A:4C81301 0.0 0.7 0.4 CAN A:4C81301 1.9 0.2 0.4 CAO A:4C81301 2.9 0.5 0.4 CAM A:4C81301 2.9 0.3 0.4 CE2 A:PHE728 3.3 0.5 1.0 CB A:SER975 3.4 0.7 1.0 CD2 A:PHE728 3.4 0.4 1.0 CAP A:4C81301 4.2 0.9 0.4 OG A:SER975 4.2 0.9 1.0 CAL A:4C81301 4.2 0.2 0.4 CA A:SER975 4.4 0.9 1.0 CZ A:PHE728 4.4 0.6 1.0 CG A:PHE728 4.5 0.8 1.0 CD1 A:LEU971 4.6 0.8 1.0 CAK A:4C81301 4.7 0.2 0.4 N A:SER975 4.8 0.1 1.0 O A:LEU971 4.8 0.7 1.0 CG A:LEU971 4.9 0.1 1.0 CZ A:PHE332 5.0 0.6 1.0

C.A.Le, D.S.Harvey, S.G.Aller. Structural Definition of Polyspecific Compensatory Ligand Recognition By Pglycoprotein Iucrj 2020.
ISSN: ESSN 2052-2525
DOI: 10.1107/S2052252520005709