Bromine in PDB 6ujr: P-Glycoprotein Mutant-F724A and C952A-with BDE100
Enzymatic activity of 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;
Protein crystallography data
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
|
Bromine Binding Sites:
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 6ujr
Go back to
Bromine Binding Sites List in 6ujr
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 6ujr
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Bromine Binding Sites List in 6ujr
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 6ujr
Go back to
Bromine Binding Sites List in 6ujr
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 6ujr
Go back to
Bromine Binding Sites List in 6ujr
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 6ujr
Go back to
Bromine Binding Sites List in 6ujr
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
|
|
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 02:57:15 2024
|