Fluorine in PDB 6bns: Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Enzymatic activity of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
All present enzymatic activity of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides:
2.3.1.48;
Protein crystallography data
The structure of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides, PDB code: 6bns
was solved by
T.G.Dhar,
H.Gong,
D.S.Weinstein,
Z.Lu,
J.J.W.Duan,
S.Stachura,
L.Haque,
A.Karmakar,
H.Hemagiri,
D.K.Raut,
A.K.Gupta,
J.A.Khan,
J.S.Sack,
D.M.Camac,
A.A.Pudzianowski,
D.R.Wu,
M.Yarde,
D.R.Shen,
V.Borowski,
J.H.Xie,
H.Sun,
C.D.Arienzo,
M.Dabros,
M.A.Galella,
F.Wang,
C.A.Weigelt,
Q.Zhao,
W.Foster,
J.E.Somerville,
L.M.Salter-Cid,
J.C.Barrish,
P.H.Carter,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
45.54 /
2.56
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
84.370,
89.234,
105.902,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.3 /
24.6
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
13;
Binding sites:
The binding sites of Fluorine atom in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
(pdb code 6bns). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 13 binding sites of Fluorine where determined in the
Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides, PDB code: 6bns:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 13 in 6bns
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Fluorine Binding Sites List in 6bns
Fluorine binding site 1 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:81.5
occ:1.00
|
F6
|
A:XGH501
|
0.0
|
81.5
|
1.0
|
C22
|
A:XGH501
|
1.3
|
79.3
|
1.0
|
F4
|
A:XGH501
|
2.1
|
77.9
|
1.0
|
F5
|
A:XGH501
|
2.1
|
79.8
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
O4
|
A:XGH501
|
2.7
|
77.0
|
1.0
|
F3
|
A:XGH501
|
2.7
|
74.2
|
1.0
|
C21
|
A:XGH501
|
2.9
|
74.8
|
1.0
|
CE1
|
A:PHE420
|
3.2
|
44.6
|
1.0
|
F1
|
A:XGH501
|
3.3
|
75.0
|
1.0
|
CE
|
A:MET425
|
3.3
|
46.6
|
1.0
|
CZ
|
A:PHE420
|
3.4
|
44.2
|
1.0
|
CD1
|
A:LEU411
|
3.6
|
47.2
|
1.0
|
C1
|
A:XGH501
|
3.8
|
77.7
|
1.0
|
F2
|
A:XGH501
|
4.2
|
72.7
|
1.0
|
OG
|
A:SER247
|
4.3
|
52.8
|
1.0
|
O
|
A:HOH620
|
4.4
|
61.2
|
1.0
|
C2
|
A:XGH501
|
4.4
|
78.0
|
1.0
|
CG
|
A:LEU411
|
4.5
|
46.2
|
1.0
|
CD1
|
A:PHE420
|
4.5
|
44.4
|
1.0
|
NE2
|
A:HIS407
|
4.7
|
50.0
|
1.0
|
C
|
A:XGH501
|
4.7
|
77.5
|
1.0
|
CE2
|
A:PHE420
|
4.7
|
46.1
|
1.0
|
SD
|
A:MET425
|
4.8
|
50.7
|
1.0
|
|
Fluorine binding site 2 out
of 13 in 6bns
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Fluorine Binding Sites List in 6bns
Fluorine binding site 2 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:77.9
occ:1.00
|
F4
|
A:XGH501
|
0.0
|
77.9
|
1.0
|
C22
|
A:XGH501
|
1.3
|
79.3
|
1.0
|
F6
|
A:XGH501
|
2.1
|
81.5
|
1.0
|
F5
|
A:XGH501
|
2.1
|
79.8
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
O4
|
A:XGH501
|
2.7
|
77.0
|
1.0
|
OG
|
A:SER247
|
2.9
|
52.8
|
1.0
|
C1
|
A:XGH501
|
3.0
|
77.7
|
1.0
|
O
|
A:HOH620
|
3.4
|
61.2
|
1.0
|
O
|
A:MET243
|
3.5
|
44.1
|
1.0
|
C
|
A:XGH501
|
3.6
|
77.5
|
1.0
|
CB
|
A:MET243
|
3.6
|
41.4
|
1.0
|
C2
|
A:XGH501
|
3.7
|
78.0
|
1.0
|
C
|
A:MET243
|
3.8
|
43.0
|
1.0
|
C21
|
A:XGH501
|
3.8
|
74.8
|
1.0
|
CB
|
A:SER247
|
4.1
|
39.6
|
1.0
|
F3
|
A:XGH501
|
4.2
|
74.2
|
1.0
|
F1
|
A:XGH501
|
4.2
|
75.0
|
1.0
|
CA
|
A:MET243
|
4.2
|
38.5
|
1.0
|
N
|
A:ALA244
|
4.3
|
37.6
|
1.0
|
CE
|
A:MET425
|
4.6
|
46.6
|
1.0
|
C5
|
A:XGH501
|
4.6
|
79.2
|
1.0
|
CG
|
A:MET243
|
4.7
|
46.2
|
1.0
|
CE1
|
A:PHE420
|
4.7
|
44.6
|
1.0
|
C3
|
A:XGH501
|
4.7
|
78.8
|
1.0
|
CA
|
A:ALA244
|
4.8
|
37.2
|
1.0
|
F2
|
A:XGH501
|
4.8
|
72.7
|
1.0
|
|
Fluorine binding site 3 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 3 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:79.8
occ:1.00
|
F5
|
A:XGH501
|
0.0
|
79.8
|
1.0
|
C22
|
A:XGH501
|
1.3
|
79.3
|
1.0
|
F6
|
A:XGH501
|
2.1
|
81.5
|
1.0
|
F4
|
A:XGH501
|
2.1
|
77.9
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
F1
|
A:XGH501
|
2.8
|
75.0
|
1.0
|
C1
|
A:XGH501
|
2.9
|
77.7
|
1.0
|
C2
|
A:XGH501
|
3.0
|
78.0
|
1.0
|
C21
|
A:XGH501
|
3.0
|
74.8
|
1.0
|
CE1
|
A:PHE420
|
3.2
|
44.6
|
1.0
|
CB
|
A:MET243
|
3.4
|
41.4
|
1.0
|
O4
|
A:XGH501
|
3.5
|
77.0
|
1.0
|
F3
|
A:XGH501
|
3.7
|
74.2
|
1.0
|
CD2
|
A:LEU240
|
3.7
|
49.6
|
1.0
|
CZ
|
A:PHE420
|
3.7
|
44.2
|
1.0
|
C3
|
A:XGH501
|
4.1
|
78.8
|
1.0
|
C
|
A:XGH501
|
4.1
|
77.5
|
1.0
|
F2
|
A:XGH501
|
4.2
|
72.7
|
1.0
|
CD1
|
A:PHE420
|
4.2
|
44.4
|
1.0
|
C
|
A:MET243
|
4.3
|
43.0
|
1.0
|
O
|
A:LEU240
|
4.4
|
44.2
|
1.0
|
N
|
A:ALA244
|
4.4
|
37.6
|
1.0
|
CG
|
A:MET243
|
4.4
|
46.2
|
1.0
|
CA
|
A:MET243
|
4.5
|
38.5
|
1.0
|
O
|
A:MET243
|
4.6
|
44.1
|
1.0
|
CA
|
A:LEU240
|
4.8
|
43.7
|
1.0
|
S
|
A:XGH501
|
4.8
|
75.4
|
1.0
|
CG
|
A:LEU240
|
4.9
|
49.5
|
1.0
|
CE
|
A:MET425
|
4.9
|
46.6
|
1.0
|
OG
|
A:SER247
|
5.0
|
52.8
|
1.0
|
CB
|
A:LEU240
|
5.0
|
44.3
|
1.0
|
CA
|
A:ALA244
|
5.0
|
37.2
|
1.0
|
|
Fluorine binding site 4 out
of 13 in 6bns
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Fluorine Binding Sites List in 6bns
Fluorine binding site 4 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:74.2
occ:1.00
|
F3
|
A:XGH501
|
0.0
|
74.2
|
1.0
|
C21
|
A:XGH501
|
1.3
|
74.8
|
1.0
|
F1
|
A:XGH501
|
2.1
|
75.0
|
1.0
|
F2
|
A:XGH501
|
2.1
|
72.7
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
O4
|
A:XGH501
|
2.6
|
77.0
|
1.0
|
F6
|
A:XGH501
|
2.7
|
81.5
|
1.0
|
C22
|
A:XGH501
|
3.0
|
79.3
|
1.0
|
CD1
|
A:LEU411
|
3.2
|
47.2
|
1.0
|
NE2
|
A:HIS407
|
3.3
|
50.0
|
1.0
|
CB
|
A:LEU411
|
3.3
|
42.4
|
1.0
|
CG
|
A:LEU411
|
3.4
|
46.2
|
1.0
|
F5
|
A:XGH501
|
3.7
|
79.8
|
1.0
|
C1
|
A:XGH501
|
3.7
|
77.7
|
1.0
|
CA
|
A:LEU411
|
3.7
|
43.2
|
1.0
|
CZ
|
A:PHE420
|
3.8
|
44.2
|
1.0
|
CE1
|
A:HIS407
|
3.9
|
49.8
|
1.0
|
CD2
|
A:HIS407
|
4.2
|
50.4
|
1.0
|
F4
|
A:XGH501
|
4.2
|
77.9
|
1.0
|
N
|
A:LEU411
|
4.3
|
44.0
|
1.0
|
C2
|
A:XGH501
|
4.3
|
78.0
|
1.0
|
CE1
|
A:PHE420
|
4.5
|
44.6
|
1.0
|
C
|
A:XGH501
|
4.7
|
77.5
|
1.0
|
CE2
|
A:PHE420
|
4.8
|
46.1
|
1.0
|
CD1
|
A:ILE414
|
4.8
|
68.3
|
1.0
|
ND1
|
A:HIS407
|
4.9
|
50.7
|
1.0
|
CD2
|
A:LEU411
|
4.9
|
43.4
|
1.0
|
O
|
A:HIS407
|
5.0
|
46.4
|
1.0
|
|
Fluorine binding site 5 out
of 13 in 6bns
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Fluorine Binding Sites List in 6bns
Fluorine binding site 5 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:72.7
occ:1.00
|
F2
|
A:XGH501
|
0.0
|
72.7
|
1.0
|
C21
|
A:XGH501
|
1.3
|
74.8
|
1.0
|
F3
|
A:XGH501
|
2.1
|
74.2
|
1.0
|
F1
|
A:XGH501
|
2.1
|
75.0
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
C1
|
A:XGH501
|
2.8
|
77.7
|
1.0
|
O4
|
A:XGH501
|
2.9
|
77.0
|
1.0
|
C2
|
A:XGH501
|
3.3
|
78.0
|
1.0
|
NE2
|
A:HIS407
|
3.4
|
50.0
|
1.0
|
C
|
A:XGH501
|
3.6
|
77.5
|
1.0
|
CD2
|
A:HIS407
|
3.6
|
50.4
|
1.0
|
C22
|
A:XGH501
|
3.8
|
79.3
|
1.0
|
F6
|
A:XGH501
|
4.2
|
81.5
|
1.0
|
F5
|
A:XGH501
|
4.2
|
79.8
|
1.0
|
C3
|
A:XGH501
|
4.4
|
78.8
|
1.0
|
CE1
|
A:HIS407
|
4.5
|
49.8
|
1.0
|
CD1
|
A:ILE414
|
4.5
|
68.3
|
1.0
|
C5
|
A:XGH501
|
4.6
|
79.2
|
1.0
|
F4
|
A:XGH501
|
4.8
|
77.9
|
1.0
|
CA
|
A:LEU411
|
4.8
|
43.2
|
1.0
|
CB
|
A:LEU411
|
4.8
|
42.4
|
1.0
|
CG
|
A:HIS407
|
4.9
|
49.1
|
1.0
|
N
|
A:LEU411
|
4.9
|
44.0
|
1.0
|
C4
|
A:XGH501
|
4.9
|
82.7
|
1.0
|
|
Fluorine binding site 6 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 6 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:75.0
occ:1.00
|
F1
|
A:XGH501
|
0.0
|
75.0
|
1.0
|
C21
|
A:XGH501
|
1.3
|
74.8
|
1.0
|
F3
|
A:XGH501
|
2.1
|
74.2
|
1.0
|
F2
|
A:XGH501
|
2.1
|
72.7
|
1.0
|
C20
|
A:XGH501
|
2.4
|
77.6
|
1.0
|
F5
|
A:XGH501
|
2.8
|
79.8
|
1.0
|
C22
|
A:XGH501
|
2.9
|
79.3
|
1.0
|
C2
|
A:XGH501
|
2.9
|
78.0
|
1.0
|
C1
|
A:XGH501
|
3.0
|
77.7
|
1.0
|
F6
|
A:XGH501
|
3.3
|
81.5
|
1.0
|
O4
|
A:XGH501
|
3.6
|
77.0
|
1.0
|
CZ
|
A:PHE420
|
3.7
|
44.2
|
1.0
|
CD2
|
A:LEU240
|
3.7
|
49.6
|
1.0
|
CD1
|
A:ILE414
|
3.9
|
68.3
|
1.0
|
CE1
|
A:PHE420
|
4.1
|
44.6
|
1.0
|
F4
|
A:XGH501
|
4.2
|
77.9
|
1.0
|
C3
|
A:XGH501
|
4.2
|
78.8
|
1.0
|
C
|
A:XGH501
|
4.4
|
77.5
|
1.0
|
CE2
|
A:PHE420
|
4.5
|
46.1
|
1.0
|
CD2
|
A:LEU206
|
4.9
|
84.2
|
1.0
|
S
|
A:XGH501
|
4.9
|
75.4
|
1.0
|
NE2
|
A:HIS407
|
4.9
|
50.0
|
1.0
|
CA
|
A:LEU411
|
4.9
|
43.2
|
1.0
|
|
Fluorine binding site 7 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 7 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:99.1
occ:1.00
|
F
|
A:XGH501
|
0.0
|
99.1
|
1.0
|
C17
|
A:XGH501
|
1.4
|
0.2
|
1.0
|
C16
|
A:XGH501
|
2.3
|
99.6
|
1.0
|
C18
|
A:XGH501
|
2.3
|
0.1
|
1.0
|
C15
|
A:XGH501
|
3.6
|
0.1
|
1.0
|
C19
|
A:XGH501
|
3.6
|
0.1
|
1.0
|
CD2
|
A:TRP299
|
3.7
|
41.4
|
1.0
|
CG
|
A:TRP299
|
3.8
|
40.8
|
1.0
|
CD2
|
A:PHE288
|
4.1
|
43.9
|
1.0
|
CE2
|
A:TRP299
|
4.1
|
44.7
|
1.0
|
C14
|
A:XGH501
|
4.1
|
0.6
|
1.0
|
CG
|
A:PHE288
|
4.1
|
40.2
|
1.0
|
CE3
|
A:TRP299
|
4.1
|
42.9
|
1.0
|
CE2
|
A:PHE288
|
4.1
|
46.6
|
1.0
|
CD1
|
A:TRP299
|
4.2
|
43.4
|
1.0
|
CD1
|
A:PHE288
|
4.2
|
45.3
|
1.0
|
CZ
|
A:PHE288
|
4.2
|
44.8
|
1.0
|
CE1
|
A:PHE288
|
4.2
|
47.0
|
1.0
|
CB
|
A:TRP299
|
4.3
|
39.5
|
1.0
|
NE1
|
A:TRP299
|
4.4
|
42.5
|
1.0
|
CD1
|
A:TYR306
|
4.4
|
47.1
|
1.0
|
CG
|
A:TYR306
|
4.6
|
45.3
|
1.0
|
CB
|
A:TYR306
|
4.7
|
44.1
|
1.0
|
CZ2
|
A:TRP299
|
4.7
|
44.5
|
1.0
|
CZ3
|
A:TRP299
|
4.7
|
44.5
|
1.0
|
CB
|
A:PHE288
|
4.8
|
36.9
|
1.0
|
CH2
|
A:TRP299
|
5.0
|
45.4
|
1.0
|
|
Fluorine binding site 8 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 8 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:87.4
occ:1.00
|
F6
|
B:XGH501
|
0.0
|
87.4
|
1.0
|
C22
|
B:XGH501
|
1.3
|
86.1
|
1.0
|
F4
|
B:XGH501
|
2.1
|
87.1
|
1.0
|
F5
|
B:XGH501
|
2.1
|
84.1
|
1.0
|
C20
|
B:XGH501
|
2.4
|
84.7
|
1.0
|
O4
|
B:XGH501
|
2.7
|
85.9
|
1.0
|
C21
|
B:XGH501
|
3.0
|
78.9
|
1.0
|
CE
|
B:MET425
|
3.3
|
49.8
|
1.0
|
F2
|
B:XGH501
|
3.3
|
74.8
|
1.0
|
CE1
|
B:PHE420
|
3.6
|
61.5
|
1.0
|
C1
|
B:XGH501
|
3.7
|
84.9
|
1.0
|
OG
|
B:SER247
|
4.0
|
62.0
|
1.0
|
CZ
|
B:PHE420
|
4.1
|
60.4
|
1.0
|
CD1
|
B:LEU411
|
4.2
|
53.0
|
1.0
|
F3
|
B:XGH501
|
4.3
|
78.4
|
1.0
|
C2
|
B:XGH501
|
4.4
|
85.5
|
1.0
|
CB
|
B:SER247
|
4.6
|
47.1
|
1.0
|
C
|
B:XGH501
|
4.7
|
85.8
|
1.0
|
CD1
|
B:PHE420
|
4.7
|
61.1
|
1.0
|
SD
|
B:MET425
|
4.7
|
53.3
|
1.0
|
CG
|
B:LEU411
|
4.8
|
52.0
|
1.0
|
NE2
|
B:HIS407
|
4.8
|
52.8
|
1.0
|
O
|
B:MET243
|
4.8
|
48.4
|
1.0
|
CA
|
B:ALA244
|
4.8
|
41.8
|
1.0
|
C
|
B:MET243
|
4.9
|
48.0
|
1.0
|
N
|
B:ALA244
|
4.9
|
42.8
|
1.0
|
CB
|
B:MET243
|
5.0
|
46.3
|
1.0
|
|
Fluorine binding site 9 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 9 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:87.1
occ:1.00
|
F4
|
B:XGH501
|
0.0
|
87.1
|
1.0
|
C22
|
B:XGH501
|
1.3
|
86.1
|
1.0
|
F6
|
B:XGH501
|
2.1
|
87.4
|
1.0
|
F5
|
B:XGH501
|
2.1
|
84.1
|
1.0
|
C20
|
B:XGH501
|
2.4
|
84.7
|
1.0
|
O4
|
B:XGH501
|
2.8
|
85.9
|
1.0
|
C1
|
B:XGH501
|
2.9
|
84.9
|
1.0
|
OG
|
B:SER247
|
3.2
|
62.0
|
1.0
|
C
|
B:XGH501
|
3.4
|
85.8
|
1.0
|
CB
|
B:MET243
|
3.4
|
46.3
|
1.0
|
C2
|
B:XGH501
|
3.5
|
85.5
|
1.0
|
O
|
B:MET243
|
3.6
|
48.4
|
1.0
|
C21
|
B:XGH501
|
3.8
|
78.9
|
1.0
|
C
|
B:MET243
|
3.8
|
48.0
|
1.0
|
F2
|
B:XGH501
|
4.2
|
74.8
|
1.0
|
CA
|
B:MET243
|
4.2
|
43.6
|
1.0
|
CB
|
B:SER247
|
4.3
|
47.1
|
1.0
|
C5
|
B:XGH501
|
4.3
|
87.7
|
1.0
|
C3
|
B:XGH501
|
4.3
|
86.3
|
1.0
|
CG
|
B:MET243
|
4.3
|
50.6
|
1.0
|
N
|
B:ALA244
|
4.4
|
42.8
|
1.0
|
C4
|
B:XGH501
|
4.7
|
90.5
|
1.0
|
F3
|
B:XGH501
|
4.8
|
78.4
|
1.0
|
CA
|
B:ALA244
|
4.8
|
41.8
|
1.0
|
CE
|
B:MET425
|
4.9
|
49.8
|
1.0
|
|
Fluorine binding site 10 out
of 13 in 6bns
Go back to
Fluorine Binding Sites List in 6bns
Fluorine binding site 10 out
of 13 in the Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Structure of Human Pregnane X Receptor Ligand Binding Domain Bound Tethered with Src Co-Activator Peptide and Compound 25A Aka Bicyclic Hexafluoroisopropyl 2 Alcohol Sulfonamides within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F501
b:84.1
occ:1.00
|
F5
|
B:XGH501
|
0.0
|
84.1
|
1.0
|
C22
|
B:XGH501
|
1.3
|
86.1
|
1.0
|
F4
|
B:XGH501
|
2.1
|
87.1
|
1.0
|
F6
|
B:XGH501
|
2.1
|
87.4
|
1.0
|
C20
|
B:XGH501
|
2.4
|
84.7
|
1.0
|
F2
|
B:XGH501
|
2.7
|
74.8
|
1.0
|
C2
|
B:XGH501
|
3.0
|
85.5
|
1.0
|
C21
|
B:XGH501
|
3.0
|
78.9
|
1.0
|
C1
|
B:XGH501
|
3.0
|
84.9
|
1.0
|
CE1
|
B:PHE420
|
3.3
|
61.5
|
1.0
|
CB
|
B:MET243
|
3.5
|
46.3
|
1.0
|
O4
|
B:XGH501
|
3.6
|
85.9
|
1.0
|
CD2
|
B:LEU240
|
3.6
|
53.8
|
1.0
|
CZ
|
B:PHE420
|
4.0
|
60.4
|
1.0
|
C3
|
B:XGH501
|
4.1
|
86.3
|
1.0
|
CD1
|
B:PHE420
|
4.1
|
61.1
|
1.0
|
F3
|
B:XGH501
|
4.1
|
78.4
|
1.0
|
C
|
B:XGH501
|
4.2
|
85.8
|
1.0
|
C
|
B:MET243
|
4.4
|
48.0
|
1.0
|
CG
|
B:MET243
|
4.4
|
50.6
|
1.0
|
N
|
B:ALA244
|
4.5
|
42.8
|
1.0
|
CA
|
B:MET243
|
4.6
|
43.6
|
1.0
|
O
|
B:LEU240
|
4.7
|
51.9
|
1.0
|
S
|
B:XGH501
|
4.7
|
82.9
|
1.0
|
O
|
B:MET243
|
4.8
|
48.4
|
1.0
|
CE
|
B:MET425
|
4.9
|
49.8
|
1.0
|
CA
|
B:ALA244
|
5.0
|
41.8
|
1.0
|
|
Reference:
H.Gong,
D.S.Weinstein,
Z.Lu,
J.J.Duan,
S.Stachura,
L.Haque,
A.Karmakar,
H.Hemagiri,
D.K.Raut,
A.K.Gupta,
J.Khan,
D.Camac,
J.S.Sack,
A.Pudzianowski,
D.R.Wu,
M.Yarde,
D.R.Shen,
V.Borowski,
J.H.Xie,
H.Sun,
C.D'arienzo,
M.Dabros,
M.A.Galella,
F.Wang,
C.A.Weigelt,
Q.Zhao,
W.Foster,
J.E.Somerville,
L.M.Salter-Cid,
J.C.Barrish,
P.H.Carter,
T.G.M.Dhar.
Identification of Bicyclic Hexafluoroisopropyl Alcohol Sulfonamides As Retinoic Acid Receptor-Related Orphan Receptor Gamma (Ror Gamma /Rorc) Inverse Agonists. Employing Structure-Based Drug Design to Improve Pregnane X Receptor (Pxr) Selectivity. Bioorg. Med. Chem. Lett. V. 28 85 2018.
ISSN: ESSN 1464-3405
PubMed: 29233651
DOI: 10.1016/J.BMCL.2017.12.006
Page generated: Thu Aug 1 18:12:58 2024
|