Fluorine in PDB 4dk7: Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Enzymatic activity of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
All present enzymatic activity of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1:
2.3.1.48;
Protein crystallography data
The structure of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1, PDB code: 4dk7
was solved by
D.E.Piper,
H.Xu,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
2.45
|
Space group
|
P 43 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
87.261,
87.261,
197.709,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
23 /
27
|
Other elements in 4dk7:
The structure of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
(pdb code 4dk7). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1, PDB code: 4dk7:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 1 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:59.3
occ:1.00
|
F5
|
A:0KS501
|
0.0
|
59.3
|
1.0
|
C19
|
A:0KS501
|
1.4
|
55.8
|
1.0
|
F6
|
A:0KS501
|
2.2
|
57.0
|
1.0
|
F4
|
A:0KS501
|
2.2
|
56.2
|
1.0
|
C18
|
A:0KS501
|
2.4
|
56.4
|
1.0
|
F7
|
A:0KS501
|
2.7
|
57.8
|
1.0
|
O1
|
A:0KS501
|
2.8
|
55.4
|
1.0
|
C20
|
A:0KS501
|
3.0
|
55.5
|
1.0
|
CD2
|
A:LEU449
|
3.1
|
68.3
|
1.0
|
CG2
|
A:THR272
|
3.5
|
52.2
|
1.0
|
F9
|
A:0KS501
|
3.5
|
53.4
|
1.0
|
C1
|
A:0KS501
|
3.8
|
60.5
|
1.0
|
CD1
|
A:LEU453
|
3.8
|
57.0
|
1.0
|
F8
|
A:0KS501
|
4.3
|
52.8
|
1.0
|
CB
|
A:THR272
|
4.4
|
54.5
|
1.0
|
CA
|
A:THR272
|
4.4
|
53.7
|
1.0
|
CZ
|
A:PHE268
|
4.5
|
58.7
|
1.0
|
CZ3
|
A:TRP457
|
4.5
|
53.3
|
1.0
|
CG
|
A:LEU449
|
4.5
|
70.6
|
1.0
|
CE1
|
A:PHE268
|
4.6
|
57.6
|
1.0
|
C2
|
A:0KS501
|
4.6
|
62.0
|
1.0
|
C3
|
A:0KS501
|
4.6
|
62.8
|
1.0
|
CB
|
A:ALA275
|
5.0
|
46.2
|
1.0
|
N
|
A:THR272
|
5.0
|
54.7
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 2 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:56.2
occ:1.00
|
F4
|
A:0KS501
|
0.0
|
56.2
|
1.0
|
C19
|
A:0KS501
|
1.4
|
55.8
|
1.0
|
F6
|
A:0KS501
|
2.2
|
57.0
|
1.0
|
F5
|
A:0KS501
|
2.2
|
59.3
|
1.0
|
C18
|
A:0KS501
|
2.4
|
56.4
|
1.0
|
O1
|
A:0KS501
|
2.8
|
55.4
|
1.0
|
C1
|
A:0KS501
|
2.9
|
60.5
|
1.0
|
CB
|
A:ALA275
|
3.0
|
46.2
|
1.0
|
C3
|
A:0KS501
|
3.3
|
62.8
|
1.0
|
CD1
|
A:LEU453
|
3.7
|
57.0
|
1.0
|
CZ3
|
A:TRP457
|
3.8
|
53.3
|
1.0
|
C20
|
A:0KS501
|
3.8
|
55.5
|
1.0
|
C2
|
A:0KS501
|
3.9
|
62.0
|
1.0
|
CA
|
A:THR272
|
4.2
|
53.7
|
1.0
|
F7
|
A:0KS501
|
4.2
|
57.8
|
1.0
|
CH2
|
A:TRP457
|
4.3
|
53.0
|
1.0
|
C5
|
A:0KS501
|
4.4
|
64.9
|
1.0
|
F9
|
A:0KS501
|
4.4
|
53.4
|
1.0
|
CA
|
A:ALA275
|
4.5
|
48.0
|
1.0
|
CG2
|
A:THR272
|
4.5
|
52.2
|
1.0
|
O
|
A:PHE271
|
4.6
|
55.8
|
1.0
|
N
|
A:THR272
|
4.7
|
54.7
|
1.0
|
CB
|
A:THR272
|
4.8
|
54.5
|
1.0
|
CG
|
A:LEU453
|
4.8
|
57.1
|
1.0
|
CE3
|
A:TRP457
|
4.9
|
52.6
|
1.0
|
F8
|
A:0KS501
|
4.9
|
52.8
|
1.0
|
C4
|
A:0KS501
|
4.9
|
65.9
|
1.0
|
C
|
A:PHE271
|
4.9
|
56.0
|
1.0
|
O
|
A:THR272
|
4.9
|
52.4
|
1.0
|
CD2
|
A:LEU449
|
4.9
|
68.3
|
1.0
|
CD2
|
A:LEU453
|
4.9
|
54.0
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 3 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:57.0
occ:1.00
|
F6
|
A:0KS501
|
0.0
|
57.0
|
1.0
|
C19
|
A:0KS501
|
1.4
|
55.8
|
1.0
|
F5
|
A:0KS501
|
2.2
|
59.3
|
1.0
|
F4
|
A:0KS501
|
2.2
|
56.2
|
1.0
|
C18
|
A:0KS501
|
2.4
|
56.4
|
1.0
|
C1
|
A:0KS501
|
3.0
|
60.5
|
1.0
|
F9
|
A:0KS501
|
3.0
|
53.4
|
1.0
|
C20
|
A:0KS501
|
3.1
|
55.5
|
1.0
|
C2
|
A:0KS501
|
3.2
|
62.0
|
1.0
|
F7
|
A:0KS501
|
3.6
|
57.8
|
1.0
|
O1
|
A:0KS501
|
3.6
|
55.4
|
1.0
|
CG2
|
A:THR272
|
3.8
|
52.2
|
1.0
|
N
|
A:THR272
|
4.0
|
54.7
|
1.0
|
CA
|
A:THR272
|
4.0
|
53.7
|
1.0
|
C3
|
A:0KS501
|
4.1
|
62.8
|
1.0
|
CB
|
A:PHE271
|
4.1
|
57.8
|
1.0
|
C
|
A:PHE271
|
4.2
|
56.0
|
1.0
|
C4
|
A:0KS501
|
4.4
|
65.9
|
1.0
|
F8
|
A:0KS501
|
4.4
|
52.8
|
1.0
|
O
|
A:PHE271
|
4.5
|
55.8
|
1.0
|
CE1
|
A:PHE268
|
4.5
|
57.6
|
1.0
|
CB
|
A:THR272
|
4.6
|
54.5
|
1.0
|
CB
|
A:ALA275
|
4.6
|
46.2
|
1.0
|
CD1
|
A:PHE271
|
4.8
|
57.6
|
1.0
|
CA
|
A:PHE271
|
4.8
|
56.8
|
1.0
|
CG
|
A:PHE271
|
5.0
|
57.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 4 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:57.8
occ:1.00
|
F7
|
A:0KS501
|
0.0
|
57.8
|
1.0
|
C20
|
A:0KS501
|
1.4
|
55.5
|
1.0
|
F9
|
A:0KS501
|
2.2
|
53.4
|
1.0
|
F8
|
A:0KS501
|
2.2
|
52.8
|
1.0
|
C18
|
A:0KS501
|
2.4
|
56.4
|
1.0
|
F5
|
A:0KS501
|
2.7
|
59.3
|
1.0
|
O1
|
A:0KS501
|
2.8
|
55.4
|
1.0
|
C19
|
A:0KS501
|
3.0
|
55.8
|
1.0
|
CD1
|
A:LEU442
|
3.0
|
80.9
|
1.0
|
CD2
|
A:LEU449
|
3.6
|
68.3
|
1.0
|
F6
|
A:0KS501
|
3.6
|
57.0
|
1.0
|
C1
|
A:0KS501
|
3.8
|
60.5
|
1.0
|
F4
|
A:0KS501
|
4.2
|
56.2
|
1.0
|
CG2
|
A:VAL439
|
4.3
|
53.5
|
1.0
|
NE2
|
A:HIS435
|
4.4
|
45.9
|
1.0
|
CE1
|
A:PHE268
|
4.4
|
57.6
|
1.0
|
C2
|
A:0KS501
|
4.4
|
62.0
|
1.0
|
CG
|
A:LEU442
|
4.5
|
80.3
|
1.0
|
CZ
|
A:PHE268
|
4.6
|
58.7
|
1.0
|
CG
|
A:GLN438
|
4.6
|
52.0
|
1.0
|
CG
|
A:LEU449
|
4.7
|
70.6
|
1.0
|
CA
|
A:VAL439
|
4.8
|
55.7
|
1.0
|
C3
|
A:0KS501
|
4.9
|
62.8
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 5 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:53.4
occ:1.00
|
F9
|
A:0KS501
|
0.0
|
53.4
|
1.0
|
C20
|
A:0KS501
|
1.4
|
55.5
|
1.0
|
F7
|
A:0KS501
|
2.2
|
57.8
|
1.0
|
F8
|
A:0KS501
|
2.2
|
52.8
|
1.0
|
C18
|
A:0KS501
|
2.5
|
56.4
|
1.0
|
C2
|
A:0KS501
|
2.9
|
62.0
|
1.0
|
F6
|
A:0KS501
|
3.0
|
57.0
|
1.0
|
C1
|
A:0KS501
|
3.0
|
60.5
|
1.0
|
C19
|
A:0KS501
|
3.1
|
55.8
|
1.0
|
CD2
|
A:LEU345
|
3.2
|
57.5
|
1.0
|
F5
|
A:0KS501
|
3.5
|
59.3
|
1.0
|
O1
|
A:0KS501
|
3.6
|
55.4
|
1.0
|
CD1
|
A:LEU442
|
3.8
|
80.9
|
1.0
|
CG
|
A:GLN438
|
4.1
|
52.0
|
1.0
|
C4
|
A:0KS501
|
4.2
|
65.9
|
1.0
|
CE1
|
A:PHE268
|
4.3
|
57.6
|
1.0
|
CG
|
A:LEU345
|
4.3
|
58.2
|
1.0
|
F4
|
A:0KS501
|
4.4
|
56.2
|
1.0
|
C3
|
A:0KS501
|
4.4
|
62.8
|
1.0
|
CD1
|
A:LEU345
|
4.5
|
56.8
|
1.0
|
CD
|
A:GLN438
|
4.7
|
54.4
|
1.0
|
NE2
|
A:HIS435
|
4.9
|
45.9
|
1.0
|
CG
|
A:LEU442
|
5.0
|
80.3
|
1.0
|
CE2
|
A:PHE349
|
5.0
|
48.0
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 6 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F501
b:52.8
occ:1.00
|
F8
|
A:0KS501
|
0.0
|
52.8
|
1.0
|
C20
|
A:0KS501
|
1.4
|
55.5
|
1.0
|
F9
|
A:0KS501
|
2.2
|
53.4
|
1.0
|
F7
|
A:0KS501
|
2.2
|
57.8
|
1.0
|
C18
|
A:0KS501
|
2.5
|
56.4
|
1.0
|
O1
|
A:0KS501
|
2.8
|
55.4
|
1.0
|
C1
|
A:0KS501
|
3.0
|
60.5
|
1.0
|
NE2
|
A:HIS435
|
3.0
|
45.9
|
1.0
|
CD2
|
A:HIS435
|
3.2
|
45.7
|
1.0
|
CG
|
A:GLN438
|
3.3
|
52.0
|
1.0
|
C2
|
A:0KS501
|
3.4
|
62.0
|
1.0
|
C19
|
A:0KS501
|
3.9
|
55.8
|
1.0
|
C3
|
A:0KS501
|
3.9
|
62.8
|
1.0
|
CB
|
A:GLN438
|
4.0
|
50.5
|
1.0
|
CE2
|
A:PHE349
|
4.1
|
48.0
|
1.0
|
CG2
|
A:VAL439
|
4.1
|
53.5
|
1.0
|
CE1
|
A:HIS435
|
4.2
|
44.7
|
1.0
|
F5
|
A:0KS501
|
4.3
|
59.3
|
1.0
|
CD1
|
A:LEU442
|
4.3
|
80.9
|
1.0
|
CG
|
A:HIS435
|
4.4
|
46.5
|
1.0
|
F6
|
A:0KS501
|
4.4
|
57.0
|
1.0
|
C4
|
A:0KS501
|
4.5
|
65.9
|
1.0
|
O
|
A:HIS435
|
4.5
|
50.2
|
1.0
|
CD2
|
A:LEU345
|
4.5
|
57.5
|
1.0
|
N
|
A:VAL439
|
4.5
|
53.6
|
1.0
|
CD
|
A:GLN438
|
4.6
|
54.4
|
1.0
|
CD2
|
A:PHE349
|
4.7
|
49.0
|
1.0
|
C
|
A:GLN438
|
4.7
|
53.6
|
1.0
|
ND1
|
A:HIS435
|
4.8
|
41.8
|
1.0
|
CA
|
A:VAL439
|
4.8
|
55.7
|
1.0
|
C5
|
A:0KS501
|
4.9
|
64.9
|
1.0
|
F4
|
A:0KS501
|
4.9
|
56.2
|
1.0
|
CZ
|
A:PHE349
|
4.9
|
47.2
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 7 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:91.1
occ:1.00
|
F5
|
C:0KS501
|
0.0
|
91.1
|
1.0
|
C19
|
C:0KS501
|
1.4
|
89.8
|
1.0
|
F6
|
C:0KS501
|
2.2
|
90.5
|
1.0
|
F4
|
C:0KS501
|
2.2
|
87.4
|
1.0
|
C18
|
C:0KS501
|
2.4
|
90.5
|
1.0
|
F7
|
C:0KS501
|
2.7
|
89.0
|
1.0
|
O1
|
C:0KS501
|
2.8
|
90.9
|
1.0
|
C20
|
C:0KS501
|
3.0
|
89.9
|
1.0
|
CG2
|
C:THR272
|
3.4
|
62.9
|
1.0
|
F9
|
C:0KS501
|
3.6
|
89.3
|
1.0
|
C1
|
C:0KS501
|
3.8
|
92.9
|
1.0
|
CE1
|
C:PHE268
|
3.8
|
91.3
|
1.0
|
CB
|
C:THR272
|
4.1
|
63.7
|
1.0
|
CA
|
C:THR272
|
4.2
|
65.9
|
1.0
|
F8
|
C:0KS501
|
4.3
|
90.8
|
1.0
|
CZ
|
C:PHE268
|
4.3
|
91.6
|
1.0
|
CB
|
C:LEU449
|
4.5
|
80.4
|
1.0
|
CD2
|
C:LEU449
|
4.5
|
80.2
|
1.0
|
CD1
|
C:LEU453
|
4.5
|
63.0
|
1.0
|
C3
|
C:0KS501
|
4.6
|
94.0
|
1.0
|
C2
|
C:0KS501
|
4.6
|
95.3
|
1.0
|
N
|
C:THR272
|
4.6
|
67.7
|
1.0
|
CG
|
C:LEU449
|
4.8
|
80.8
|
1.0
|
CD1
|
C:PHE268
|
4.8
|
91.8
|
1.0
|
CZ3
|
C:TRP457
|
4.9
|
62.9
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 8 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:87.4
occ:1.00
|
F4
|
C:0KS501
|
0.0
|
87.4
|
1.0
|
C19
|
C:0KS501
|
1.4
|
89.8
|
1.0
|
F5
|
C:0KS501
|
2.2
|
91.1
|
1.0
|
F6
|
C:0KS501
|
2.2
|
90.5
|
1.0
|
C18
|
C:0KS501
|
2.5
|
90.5
|
1.0
|
O1
|
C:0KS501
|
2.8
|
90.9
|
1.0
|
C1
|
C:0KS501
|
3.0
|
92.9
|
1.0
|
CB
|
C:ALA275
|
3.2
|
56.4
|
1.0
|
C3
|
C:0KS501
|
3.3
|
94.0
|
1.0
|
CA
|
C:THR272
|
3.6
|
65.9
|
1.0
|
C20
|
C:0KS501
|
3.9
|
89.9
|
1.0
|
CD1
|
C:LEU453
|
4.0
|
63.0
|
1.0
|
C2
|
C:0KS501
|
4.0
|
95.3
|
1.0
|
CZ3
|
C:TRP457
|
4.0
|
62.9
|
1.0
|
N
|
C:THR272
|
4.2
|
67.7
|
1.0
|
O
|
C:PHE271
|
4.2
|
67.9
|
1.0
|
F7
|
C:0KS501
|
4.3
|
89.0
|
1.0
|
CG2
|
C:THR272
|
4.3
|
62.9
|
1.0
|
CB
|
C:THR272
|
4.3
|
63.7
|
1.0
|
C
|
C:PHE271
|
4.4
|
70.2
|
1.0
|
C5
|
C:0KS501
|
4.4
|
96.7
|
1.0
|
F9
|
C:0KS501
|
4.5
|
89.3
|
1.0
|
C
|
C:THR272
|
4.6
|
66.1
|
1.0
|
CA
|
C:ALA275
|
4.6
|
58.6
|
1.0
|
O
|
C:THR272
|
4.7
|
65.7
|
1.0
|
CH2
|
C:TRP457
|
4.7
|
62.5
|
1.0
|
CE3
|
C:TRP457
|
4.8
|
63.0
|
1.0
|
F8
|
C:0KS501
|
4.9
|
90.8
|
1.0
|
N
|
C:ALA275
|
5.0
|
59.9
|
1.0
|
C4
|
C:0KS501
|
5.0
|
97.5
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 9 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:90.5
occ:1.00
|
F6
|
C:0KS501
|
0.0
|
90.5
|
1.0
|
C19
|
C:0KS501
|
1.4
|
89.8
|
1.0
|
F5
|
C:0KS501
|
2.2
|
91.1
|
1.0
|
F4
|
C:0KS501
|
2.2
|
87.4
|
1.0
|
C18
|
C:0KS501
|
2.5
|
90.5
|
1.0
|
C1
|
C:0KS501
|
3.0
|
92.9
|
1.0
|
F9
|
C:0KS501
|
3.1
|
89.3
|
1.0
|
C20
|
C:0KS501
|
3.2
|
89.9
|
1.0
|
C2
|
C:0KS501
|
3.3
|
95.3
|
1.0
|
O1
|
C:0KS501
|
3.6
|
90.9
|
1.0
|
F7
|
C:0KS501
|
3.6
|
89.0
|
1.0
|
CB
|
C:PHE271
|
3.7
|
73.8
|
1.0
|
N
|
C:THR272
|
3.8
|
67.7
|
1.0
|
CG2
|
C:THR272
|
3.8
|
62.9
|
1.0
|
CA
|
C:THR272
|
3.9
|
65.9
|
1.0
|
C
|
C:PHE271
|
4.0
|
70.2
|
1.0
|
C3
|
C:0KS501
|
4.0
|
94.0
|
1.0
|
CE1
|
C:PHE268
|
4.1
|
91.3
|
1.0
|
O
|
C:PHE271
|
4.4
|
67.9
|
1.0
|
C4
|
C:0KS501
|
4.5
|
97.5
|
1.0
|
CB
|
C:THR272
|
4.5
|
63.7
|
1.0
|
F8
|
C:0KS501
|
4.5
|
90.8
|
1.0
|
CD1
|
C:PHE268
|
4.5
|
91.8
|
1.0
|
CA
|
C:PHE271
|
4.5
|
72.3
|
1.0
|
O
|
C:PHE268
|
4.7
|
90.4
|
1.0
|
CG
|
C:PHE271
|
4.8
|
76.4
|
1.0
|
CD1
|
C:PHE271
|
4.9
|
77.1
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 4dk7
Go back to
Fluorine Binding Sites List in 4dk7
Fluorine binding site 10 out
of 12 in the Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Lxr Ligand Binding Domain in Complex with Full Agonist 1 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F501
b:89.0
occ:1.00
|
F7
|
C:0KS501
|
0.0
|
89.0
|
1.0
|
C20
|
C:0KS501
|
1.4
|
89.9
|
1.0
|
F9
|
C:0KS501
|
2.2
|
89.3
|
1.0
|
F8
|
C:0KS501
|
2.2
|
90.8
|
1.0
|
C18
|
C:0KS501
|
2.5
|
90.5
|
1.0
|
F5
|
C:0KS501
|
2.7
|
91.1
|
1.0
|
O1
|
C:0KS501
|
2.8
|
90.9
|
1.0
|
C19
|
C:0KS501
|
3.0
|
89.8
|
1.0
|
CD1
|
C:LEU442
|
3.4
|
91.6
|
1.0
|
F6
|
C:0KS501
|
3.6
|
90.5
|
1.0
|
C1
|
C:0KS501
|
3.8
|
92.9
|
1.0
|
CG2
|
C:VAL439
|
3.9
|
74.2
|
1.0
|
CE1
|
C:PHE268
|
4.2
|
91.3
|
1.0
|
F4
|
C:0KS501
|
4.3
|
87.4
|
1.0
|
C2
|
C:0KS501
|
4.4
|
95.3
|
1.0
|
CG
|
C:GLN438
|
4.5
|
73.2
|
1.0
|
CG
|
C:LEU442
|
4.5
|
92.8
|
1.0
|
CA
|
C:VAL439
|
4.5
|
77.0
|
1.0
|
NE2
|
C:HIS435
|
4.6
|
61.6
|
1.0
|
CZ
|
C:PHE268
|
4.7
|
91.6
|
1.0
|
CB
|
C:VAL439
|
4.8
|
75.5
|
1.0
|
CD2
|
C:LEU449
|
4.8
|
80.2
|
1.0
|
C3
|
C:0KS501
|
4.9
|
94.0
|
1.0
|
N
|
C:VAL439
|
4.9
|
75.7
|
1.0
|
|
Reference:
D.J.Kopecky,
X.Y.Jiao,
B.Fisher,
S.Mckendry,
M.Labelle,
D.E.Piper,
P.Coward,
A.K.Shiau,
P.Escaron,
J.Danao,
A.Chai,
J.Jaen,
F.Kayser.
Discovery of A New Binding Mode For A Series of Liver X Receptor Agonists. Bioorg.Med.Chem.Lett. V. 22 2407 2012.
ISSN: ISSN 0960-894X
PubMed: 22406115
DOI: 10.1016/J.BMCL.2012.02.028
Page generated: Thu Aug 1 01:00:17 2024
|