Bromine in PDB 6ujp: P-Glycoprotein Mutant-F979A and C952A-with BDE100

All present enzymatic activity of P-Glycoprotein Mutant-F979A and C952A-with BDE100:
7.6.2.1; 7.6.2.2;

The structure of P-Glycoprotein Mutant-F979A and C952A-with BDE100, PDB code: 6ujp 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)	29.59 / 3.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.046, 138.133, 188.246, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 26.3

The binding sites of Bromine atom in the P-Glycoprotein Mutant-F979A and C952A-with BDE100 (pdb code 6ujp). 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-F979A and C952A-with BDE100, PDB code: 6ujp:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the P-Glycoprotein Mutant-F979A 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-F979A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.2 occ:0.65 BR2 A:4C81301 0.0 0.2 0.7 CAF A:4C81301 1.9 0.6 0.7 CAE A:4C81301 2.9 0.4 0.7 CAA A:4C81301 2.9 0.1 0.7 OAJ A:4C81301 3.1 0.2 0.7 CAK A:4C81301 3.9 0.2 0.7 CB A:PHE728 3.9 0.7 1.0 CG A:PHE728 3.9 0.2 1.0 CAL A:4C81301 4.0 0.7 0.7 OG A:SER725 4.1 0.2 1.0 CAD A:4C81301 4.2 0.2 0.7 CD2 A:PHE728 4.2 0.9 1.0 CAB A:4C81301 4.2 0.9 0.7 CA A:SER725 4.3 0.1 1.0 CD1 A:PHE728 4.4 0.4 1.0 O A:PHE724 4.5 0.3 1.0 CAC A:4C81301 4.7 0.9 0.7 CB A:SER725 4.7 0.3 1.0 N A:SER725 4.8 0.1 1.0 CE2 A:PHE728 4.9 0.6 1.0 C A:PHE724 4.9 0.7 1.0 CB A:SER975 5.0 0.9 1.0

Bromine binding site 2 out of 5 in the P-Glycoprotein Mutant-F979A 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-F979A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.5 occ:0.65 BR1 A:4C81301 0.0 0.5 0.7 CAD A:4C81301 1.9 0.2 0.7 CAE A:4C81301 2.9 0.4 0.7 CAC A:4C81301 2.9 0.9 0.7 CB A:PHE724 3.9 0.9 1.0 O A:GLN721 4.0 0.7 1.0 CD2 A:PHE724 4.1 0.2 1.0 OH A:TYR303 4.2 0.6 1.0 CE2 A:TYR303 4.2 0.4 1.0 CAF A:4C81301 4.2 0.6 0.7 CAB A:4C81301 4.2 0.9 0.7 CZ A:TYR303 4.3 0.8 1.0 CG A:PHE724 4.3 0.6 1.0 C A:GLN721 4.7 0.8 1.0 CB A:GLN721 4.7 0.3 1.0 CAA A:4C81301 4.7 0.1 0.7 CA A:GLN721 4.7 0.2 1.0 CD2 A:TYR303 4.9 0.6 1.0 CG A:GLN721 5.0 0.0 1.0

Bromine binding site 3 out of 5 in the P-Glycoprotein Mutant-F979A 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-F979A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.8 occ:0.65 BR3 A:4C81301 0.0 0.8 0.7 CAB A:4C81301 1.9 0.9 0.7 CAC A:4C81301 2.9 0.9 0.7 CAA A:4C81301 2.9 0.1 0.7 OAJ A:4C81301 3.1 0.2 0.7 CAK A:4C81301 3.3 0.2 0.7 CZ A:PHE755 3.3 0.1 1.0 CE2 A:PHE755 3.5 0.3 1.0 O A:TYR303 3.6 1.0 1.0 CAP A:4C81301 3.7 0.6 0.7 CB A:TYR303 3.8 0.7 1.0 CD1 A:TYR303 3.8 0.6 1.0 CAL A:4C81301 3.9 0.7 0.7 CG A:TYR303 3.9 0.3 1.0 CA A:TYR303 4.0 0.8 1.0 BR4 A:4C81301 4.1 0.0 0.7 CAD A:4C81301 4.2 0.2 0.7 CAF A:4C81301 4.2 0.6 0.7 C A:TYR303 4.2 0.5 1.0 CB A:TYR306 4.3 0.5 1.0 CD2 A:TYR306 4.4 0.9 1.0 CE1 A:PHE755 4.5 0.8 1.0 CAO A:4C81301 4.5 0.4 0.7 CE1 A:TYR303 4.6 0.4 1.0 CAM A:4C81301 4.6 0.1 0.7 CD2 A:TYR303 4.7 0.6 1.0 CAE A:4C81301 4.7 0.4 0.7 N A:ALA307 4.7 1.0 1.0 CD2 A:PHE755 4.8 0.9 1.0 CB A:ALA307 4.8 0.1 1.0 CG A:TYR306 4.9 0.1 1.0 CAN A:4C81301 4.9 0.9 0.7

Bromine binding site 4 out of 5 in the P-Glycoprotein Mutant-F979A 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-F979A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.0 occ:0.65 BR4 A:4C81301 0.0 0.0 0.7 CAP A:4C81301 1.9 0.6 0.7 CAO A:4C81301 2.9 0.4 0.7 CAK A:4C81301 2.9 0.2 0.7 OAJ A:4C81301 3.1 0.2 0.7 CZ A:PHE331 3.5 0.2 1.0 CB A:TYR306 3.7 0.5 1.0 CB A:PHE310 3.8 0.6 1.0 C A:TYR306 3.9 0.4 1.0 N A:ALA307 4.0 1.0 1.0 CE2 A:PHE331 4.0 0.4 1.0 O A:TYR306 4.1 0.1 1.0 CA A:ALA307 4.1 0.2 1.0 BR3 A:4C81301 4.1 0.8 0.7 CG A:PHE310 4.2 0.4 1.0 CAN A:4C81301 4.2 0.9 0.7 CAL A:4C81301 4.2 0.7 0.7 CAA A:4C81301 4.3 0.1 0.7 CE1 A:PHE331 4.4 0.7 1.0 CD1 A:PHE310 4.4 0.4 1.0 CA A:TYR306 4.5 0.8 1.0 CD1 A:PHE728 4.6 0.4 1.0 CE1 A:PHE728 4.6 0.5 1.0 CAM A:4C81301 4.7 0.1 0.7 CG A:TYR306 4.8 0.1 1.0 CAB A:4C81301 4.8 0.9 0.7 CB A:ALA307 4.8 0.1 1.0 CD2 A:PHE310 4.9 1.0 1.0 CD2 A:TYR306 5.0 0.9 1.0

Bromine binding site 5 out of 5 in the P-Glycoprotein Mutant-F979A 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-F979A and C952A-with BDE100 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1301 b:0.1 occ:0.65 BR5 A:4C81301 0.0 0.1 0.7 CAN A:4C81301 1.9 0.9 0.7 CAO A:4C81301 2.9 0.4 0.7 CAM A:4C81301 2.9 0.1 0.7 CG2 A:ILE727 3.8 0.1 1.0 CG2 A:VAL731 4.0 0.0 1.0 CB A:PHE755 4.0 0.8 1.0 CG A:PHE755 4.0 0.3 1.0 CD2 A:PHE755 4.1 0.9 1.0 CAP A:4C81301 4.2 0.6 0.7 CAL A:4C81301 4.2 0.7 0.7 OG A:SER752 4.6 0.8 1.0 CA A:SER752 4.6 0.3 1.0 CD1 A:PHE755 4.6 0.5 1.0 CB A:ALA307 4.7 0.1 1.0 CAK A:4C81301 4.7 0.2 0.7 CB A:VAL731 4.8 0.8 1.0 CE2 A:PHE755 4.8 0.3 1.0 CG1 A:VAL731 4.9 0.3 1.0 N A:SER752 5.0 0.9 1.0 O A:PHE751 5.0 0.1 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