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Bromine in PDB 6ujs: P-Glycoprotein Mutant-F728A and C952A-with BDE100

Enzymatic activity of P-Glycoprotein Mutant-F728A and C952A-with BDE100

All present enzymatic activity of P-Glycoprotein Mutant-F728A and C952A-with BDE100:
7.6.2.1; 7.6.2.2;

Protein crystallography data

The structure of P-Glycoprotein Mutant-F728A and C952A-with BDE100, PDB code: 6ujs 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) 29.87 / 4.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.504, 138.254, 196.134, 90.00, 90.00, 90.00
R / Rfree (%) 25 / 29

Bromine Binding Sites:

The binding sites of Bromine atom in the P-Glycoprotein Mutant-F728A and C952A-with BDE100 (pdb code 6ujs). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 10 binding sites of Bromine where determined in the P-Glycoprotein Mutant-F728A and C952A-with BDE100, PDB code: 6ujs:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 10 in 6ujs

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Bromine binding site 1 out of 10 in the P-Glycoprotein Mutant-F728A 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-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1301

b:0.1
occ:0.53
 BR2 A:4C81301 0.0 0.1 0.5
CAF A:4C81301 1.9 0.4 0.5
CAA A:4C81301 2.9 0.7 0.5
CAE A:4C81301 2.9 0.8 0.5
OAJ A:4C81301 3.1 0.3 0.5
CAK A:4C81301 3.6 0.7 0.5
CAL A:4C81301 3.6 0.5 0.5
CAB A:4C81301 4.2 0.3 0.5
CAD A:4C81301 4.2 0.5 0.5
CE2 A:PHE332 4.3 1.0 1.0
CZ A:PHE332 4.4 0.6 1.0
CAP A:4C81301 4.6 0.8 0.5
CAC A:4C81301 4.7 0.5 0.5
CAM A:4C81301 4.7 0.9 0.5
CZ A:PHE979 4.8 0.6 1.0
CE2 A:PHE331 4.8 0.3 1.0

Bromine binding site 2 out of 10 in 6ujs

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Bromine binding site 2 out of 10 in the P-Glycoprotein Mutant-F728A 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-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1301

b:0.5
occ:0.53
 BR1 A:4C81301 0.0 0.5 0.5
CAD A:4C81301 1.9 0.5 0.5
CAC A:4C81301 2.9 0.5 0.5
CAE A:4C81301 2.9 0.8 0.5
CE2 A:PHE979 3.6 0.5 1.0
CD2 A:PHE979 3.7 0.8 1.0
CZ A:PHE979 4.0 0.6 1.0
CAB A:4C81301 4.2 0.3 0.5
CG A:PHE979 4.2 0.8 1.0
CAF A:4C81301 4.2 0.4 0.5
CE1 A:PHE979 4.5 0.4 1.0
CD1 A:PHE979 4.5 0.9 1.0
OH A:TYR303 4.7 0.0 1.0
CAA A:4C81301 4.7 0.7 0.5
CB A:PHE979 5.0 0.7 1.0

Bromine binding site 3 out of 10 in 6ujs

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Bromine binding site 3 out of 10 in the P-Glycoprotein Mutant-F728A 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-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1301

b:0.9
occ:0.53
 BR3 A:4C81301 0.0 0.9 0.5
CAB A:4C81301 1.9 0.3 0.5
CAC A:4C81301 2.9 0.5 0.5
CAA A:4C81301 2.9 0.7 0.5
OAJ A:4C81301 3.1 0.3 0.5
CB A:ALA728 3.5 0.5 1.0
CAK A:4C81301 3.6 0.7 0.5
O A:PHE724 3.9 0.1 1.0
CAL A:4C81301 4.1 0.5 0.5
CAD A:4C81301 4.2 0.5 0.5
CAP A:4C81301 4.2 0.8 0.5
CAF A:4C81301 4.2 0.4 0.5
C A:PHE724 4.5 0.3 1.0
BR4 A:4C81301 4.6 0.8 0.5
CE2 A:PHE755 4.6 0.1 1.0
CAE A:4C81301 4.7 0.8 0.5
CA A:ALA728 4.8 0.6 1.0
CB A:PHE724 5.0 0.9 1.0

Bromine binding site 4 out of 10 in 6ujs

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Bromine binding site 4 out of 10 in the P-Glycoprotein Mutant-F728A 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-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1301

b:0.8
occ:0.53
 BR4 A:4C81301 0.0 0.8 0.5
CAP A:4C81301 1.9 0.8 0.5
CAK A:4C81301 2.9 0.7 0.5
CAO A:4C81301 2.9 0.0 0.5
OAJ A:4C81301 3.0 0.3 0.5
CD1 A:PHE310 3.4 0.9 1.0
CE1 A:PHE310 3.4 0.0 1.0
CZ A:PHE310 3.5 0.6 1.0
CG A:PHE310 3.5 0.1 1.0
CD2 A:PHE310 3.5 0.7 1.0
CE2 A:PHE310 3.5 0.7 1.0
CE2 A:PHE331 3.9 0.3 1.0
CAL A:4C81301 4.2 0.5 0.5
CAN A:4C81301 4.2 0.8 0.5
CB A:PHE310 4.3 0.3 1.0
CAA A:4C81301 4.4 0.7 0.5
CZ A:PHE331 4.4 0.7 1.0
CD2 A:PHE331 4.5 0.3 1.0
BR3 A:4C81301 4.6 0.9 0.5
CB A:ALA728 4.6 0.5 1.0
CAM A:4C81301 4.7 0.9 0.5

Bromine binding site 5 out of 10 in 6ujs

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Bromine binding site 5 out of 10 in the P-Glycoprotein Mutant-F728A 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-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1301

b:0.8
occ:0.53
 BR5 A:4C81301 0.0 0.8 0.5
CAN A:4C81301 1.9 0.8 0.5
CAM A:4C81301 2.9 0.9 0.5
CAO A:4C81301 2.9 0.0 0.5
CD1 A:LEU971 3.9 0.5 1.0
BR1 A:4C81302 4.0 0.0 0.5
CB A:LEU971 4.1 0.4 1.0
O A:ALA728 4.2 0.3 1.0
CAL A:4C81301 4.2 0.5 0.5
CAP A:4C81301 4.2 0.8 0.5
CG A:LEU971 4.4 0.1 1.0
CD2 A:LEU971 4.4 0.4 1.0
CG2 A:VAL732 4.4 0.2 1.0
C A:ALA728 4.6 0.6 1.0
CB A:VAL732 4.6 0.6 1.0
CA A:SER729 4.7 0.2 1.0
CAK A:4C81301 4.7 0.7 0.5
N A:SER729 4.8 0.2 1.0

Bromine binding site 6 out of 10 in 6ujs

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Bromine binding site 6 out of 10 in the P-Glycoprotein Mutant-F728A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of P-Glycoprotein Mutant-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1302

b:0.1
occ:0.48
 BR2 A:4C81302 0.0 0.1 0.5
CAF A:4C81302 1.9 0.8 0.5
CAA A:4C81302 2.9 0.7 0.5
CAE A:4C81302 2.9 0.6 0.5
OAJ A:4C81302 3.1 0.9 0.5
CG2 A:VAL978 3.6 0.5 1.0
CAK A:4C81302 3.7 0.8 0.5
BR4 A:4C81302 4.1 0.1 0.5
CAP A:4C81302 4.1 0.0 0.5
CB A:PHE974 4.1 0.1 1.0
CB A:VAL978 4.1 0.7 1.0
CAB A:4C81302 4.2 0.8 0.5
CAD A:4C81302 4.2 0.4 0.5
O A:PHE974 4.3 0.2 1.0
CG1 A:VAL978 4.3 0.2 1.0
CAL A:4C81302 4.5 0.8 0.5
C A:PHE974 4.5 0.7 1.0
CG A:PHE974 4.7 0.3 1.0
CAC A:4C81302 4.7 0.1 0.5
CA A:PHE974 4.7 0.2 1.0

Bromine binding site 7 out of 10 in 6ujs

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Bromine binding site 7 out of 10 in the P-Glycoprotein Mutant-F728A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of P-Glycoprotein Mutant-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1302

b:0.0
occ:0.48
 BR1 A:4C81302 0.0 0.0 0.5
CAD A:4C81302 1.9 0.4 0.5
CAE A:4C81302 2.9 0.6 0.5
CAC A:4C81302 2.9 0.1 0.5
CZ A:PHE71 3.4 0.1 1.0
CD2 A:LEU971 3.6 0.4 1.0
CE1 A:PHE71 4.0 0.7 1.0
BR5 A:4C81301 4.0 0.8 0.5
CE2 A:PHE71 4.1 0.7 1.0
CAF A:4C81302 4.2 0.8 0.5
CAB A:4C81302 4.2 0.8 0.5
CAA A:4C81302 4.7 0.7 0.5
CAN A:4C81301 4.8 0.8 0.5
CAM A:4C81301 4.8 0.9 0.5
CG A:LEU971 4.8 0.1 1.0
CZ A:PHE332 5.0 0.6 1.0

Bromine binding site 8 out of 10 in 6ujs

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Bromine binding site 8 out of 10 in the P-Glycoprotein Mutant-F728A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of P-Glycoprotein Mutant-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1302

b:0.5
occ:0.48
 BR3 A:4C81302 0.0 0.5 0.5
CAB A:4C81302 1.9 0.8 0.5
CAA A:4C81302 2.9 0.7 0.5
CAC A:4C81302 2.9 0.1 0.5
OAJ A:4C81302 3.1 0.9 0.5
CAL A:4C81302 3.3 0.8 0.5
SD A:MET68 3.5 0.4 1.0
CAK A:4C81302 3.5 0.8 0.5
CD2 A:PHE332 3.5 0.2 1.0
CE2 A:PHE332 3.5 1.0 1.0
CE A:MET68 3.8 0.1 1.0
CAF A:4C81302 4.2 0.8 0.5
CAD A:4C81302 4.2 0.4 0.5
CAM A:4C81302 4.4 0.6 0.5
CG A:MET68 4.7 0.7 1.0
CAE A:4C81302 4.7 0.6 0.5
CAP A:4C81302 4.7 0.0 0.5
CG A:PHE332 4.8 0.5 1.0
CZ A:PHE332 4.8 0.6 1.0

Bromine binding site 9 out of 10 in 6ujs

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Bromine binding site 9 out of 10 in the P-Glycoprotein Mutant-F728A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of P-Glycoprotein Mutant-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1302

b:0.1
occ:0.48
 BR4 A:4C81302 0.0 0.1 0.5
CAP A:4C81302 1.9 0.0 0.5
CAO A:4C81302 2.9 0.4 0.5
CAK A:4C81302 2.9 0.8 0.5
OAJ A:4C81302 3.1 0.9 0.5
BR2 A:4C81302 4.1 0.1 0.5
CG1 A:VAL978 4.1 0.2 1.0
CAN A:4C81302 4.2 0.1 0.5
CAL A:4C81302 4.2 0.8 0.5
CAA A:4C81302 4.4 0.7 0.5
CAM A:4C81302 4.7 0.6 0.5
CAF A:4C81302 4.8 0.8 0.5

Bromine binding site 10 out of 10 in 6ujs

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Bromine binding site 10 out of 10 in the P-Glycoprotein Mutant-F728A and C952A-with BDE100


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of P-Glycoprotein Mutant-F728A and C952A-with BDE100 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1302

b:0.7
occ:0.48
 BR5 A:4C81302 0.0 0.7 0.5
CAN A:4C81302 1.9 0.1 0.5
CAM A:4C81302 2.9 0.6 0.5
CAO A:4C81302 2.9 0.4 0.5
O A:MET945 4.0 0.0 1.0
CD2 A:TYR946 4.0 0.3 1.0
CB A:TYR949 4.1 0.5 1.0
CD2 A:TYR949 4.1 0.3 1.0
CE2 A:TYR946 4.1 0.4 1.0
CAL A:4C81302 4.2 0.8 0.5
CG A:TYR949 4.2 0.1 1.0
CAP A:4C81302 4.2 0.0 0.5
CG A:TYR946 4.2 0.7 1.0
CA A:TYR946 4.3 0.8 1.0
CE A:MET67 4.4 0.7 1.0
CZ A:TYR946 4.4 0.6 1.0
CG A:MET67 4.4 0.8 1.0
C A:MET945 4.5 0.5 1.0
CD1 A:TYR946 4.5 0.9 1.0
CD2 A:LEU64 4.6 0.6 1.0
CE1 A:TYR946 4.6 0.6 1.0
N A:TYR946 4.7 0.7 1.0
CAK A:4C81302 4.7 0.8 0.5
CB A:TYR946 4.9 0.6 1.0
CE2 A:TYR949 4.9 0.7 1.0

Reference:

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
Page generated: Thu Jul 11 02:57:37 2024

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