Fluorine in PDB 6p9f: Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
Enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
All present enzymatic activity of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor:
2.3.1.48;
Protein crystallography data
The structure of Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor, PDB code: 6p9f
was solved by
J.Sack,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
64.13 /
2.80
|
Space group
|
P 41
|
Cell size a, b, c (Å), α, β, γ (°)
|
64.128,
64.128,
159.666,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
18.4 /
22.3
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
(pdb code 6p9f). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the
Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor, PDB code: 6p9f:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 1 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.2
occ:1.00
|
F20
|
A:O5A4000
|
0.0
|
0.2
|
1.0
|
C9
|
A:O5A4000
|
1.3
|
0.3
|
1.0
|
F21
|
A:O5A4000
|
2.1
|
0.1
|
1.0
|
F22
|
A:O5A4000
|
2.1
|
0.8
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F27
|
A:O5A4000
|
2.6
|
0.0
|
1.0
|
F28
|
A:O5A4000
|
2.6
|
0.4
|
1.0
|
C10
|
A:O5A4000
|
2.9
|
0.8
|
1.0
|
CD2
|
A:HIS479
|
3.1
|
57.9
|
1.0
|
F30
|
A:O5A4000
|
3.5
|
0.5
|
1.0
|
NE2
|
A:HIS479
|
3.6
|
57.3
|
1.0
|
CZ3
|
A:TRP317
|
3.8
|
68.9
|
1.0
|
C2
|
A:O5A4000
|
3.8
|
1.0
|
1.0
|
CH2
|
A:TRP317
|
3.8
|
69.3
|
1.0
|
F29
|
A:O5A4000
|
4.1
|
0.4
|
1.0
|
CD2
|
A:LEU396
|
4.2
|
62.8
|
1.0
|
CG
|
A:HIS479
|
4.2
|
57.3
|
1.0
|
C1
|
A:O5A4000
|
4.4
|
0.6
|
1.0
|
OH
|
A:TYR502
|
4.5
|
59.6
|
1.0
|
CE3
|
A:TRP317
|
4.6
|
68.0
|
1.0
|
CZ2
|
A:TRP317
|
4.7
|
69.7
|
1.0
|
CE1
|
A:HIS479
|
4.7
|
57.0
|
1.0
|
CB
|
A:HIS479
|
4.9
|
55.0
|
1.0
|
C3
|
A:O5A4000
|
4.9
|
0.5
|
1.0
|
|
Fluorine binding site 2 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 2 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.1
occ:1.00
|
F21
|
A:O5A4000
|
0.0
|
0.1
|
1.0
|
C9
|
A:O5A4000
|
1.3
|
0.3
|
1.0
|
F20
|
A:O5A4000
|
2.1
|
0.2
|
1.0
|
F22
|
A:O5A4000
|
2.1
|
0.8
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F30
|
A:O5A4000
|
2.7
|
0.5
|
1.0
|
C10
|
A:O5A4000
|
2.9
|
0.8
|
1.0
|
C1
|
A:O5A4000
|
3.1
|
0.6
|
1.0
|
C2
|
A:O5A4000
|
3.2
|
1.0
|
1.0
|
CB
|
A:CYS320
|
3.3
|
55.7
|
1.0
|
F28
|
A:O5A4000
|
3.3
|
0.4
|
1.0
|
F27
|
A:O5A4000
|
3.5
|
0.0
|
1.0
|
C
|
A:CYS320
|
4.1
|
57.2
|
1.0
|
F29
|
A:O5A4000
|
4.2
|
0.4
|
1.0
|
CA
|
A:CYS320
|
4.3
|
54.2
|
1.0
|
CZ3
|
A:TRP317
|
4.3
|
68.9
|
1.0
|
C6
|
A:O5A4000
|
4.4
|
0.9
|
1.0
|
O
|
A:CYS320
|
4.4
|
57.6
|
1.0
|
SG
|
A:CYS320
|
4.4
|
60.2
|
1.0
|
N
|
A:ALA321
|
4.4
|
51.7
|
1.0
|
CE3
|
A:TRP317
|
4.5
|
68.0
|
1.0
|
C3
|
A:O5A4000
|
4.5
|
0.5
|
1.0
|
NE2
|
A:HIS479
|
4.8
|
57.3
|
1.0
|
CD2
|
A:HIS479
|
4.8
|
57.9
|
1.0
|
CH2
|
A:TRP317
|
4.8
|
69.3
|
1.0
|
OH
|
A:TYR502
|
4.9
|
59.6
|
1.0
|
|
Fluorine binding site 3 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 3 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.8
occ:1.00
|
F22
|
A:O5A4000
|
0.0
|
0.8
|
1.0
|
C9
|
A:O5A4000
|
1.3
|
0.3
|
1.0
|
F21
|
A:O5A4000
|
2.1
|
0.1
|
1.0
|
F20
|
A:O5A4000
|
2.1
|
0.2
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F27
|
A:O5A4000
|
2.8
|
0.0
|
1.0
|
C2
|
A:O5A4000
|
3.0
|
1.0
|
1.0
|
NE2
|
A:HIS479
|
3.1
|
57.3
|
1.0
|
C1
|
A:O5A4000
|
3.2
|
0.6
|
1.0
|
CD2
|
A:LEU324
|
3.4
|
58.8
|
1.0
|
CD2
|
A:HIS479
|
3.4
|
57.9
|
1.0
|
C10
|
A:O5A4000
|
3.7
|
0.8
|
1.0
|
CE1
|
A:HIS479
|
3.9
|
57.0
|
1.0
|
OH
|
A:TYR502
|
4.0
|
59.6
|
1.0
|
F28
|
A:O5A4000
|
4.1
|
0.4
|
1.0
|
F30
|
A:O5A4000
|
4.2
|
0.5
|
1.0
|
CE2
|
A:TYR502
|
4.2
|
53.0
|
1.0
|
C3
|
A:O5A4000
|
4.2
|
0.5
|
1.0
|
CG
|
A:HIS479
|
4.3
|
57.3
|
1.0
|
CG
|
A:LEU324
|
4.4
|
56.4
|
1.0
|
C6
|
A:O5A4000
|
4.4
|
0.9
|
1.0
|
CB
|
A:LEU324
|
4.5
|
50.9
|
1.0
|
CZ
|
A:TYR502
|
4.6
|
59.4
|
1.0
|
ND1
|
A:HIS479
|
4.6
|
58.5
|
1.0
|
CD1
|
A:LEU324
|
4.7
|
56.9
|
1.0
|
O
|
A:CYS320
|
4.8
|
57.6
|
1.0
|
F29
|
A:O5A4000
|
4.8
|
0.4
|
1.0
|
CZ3
|
A:TRP317
|
4.8
|
68.9
|
1.0
|
CE
|
A:MET358
|
4.9
|
61.4
|
1.0
|
C
|
A:CYS320
|
4.9
|
57.2
|
1.0
|
|
Fluorine binding site 4 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 4 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.0
occ:1.00
|
F27
|
A:O5A4000
|
0.0
|
0.0
|
1.0
|
C7
|
A:O5A4000
|
1.4
|
0.8
|
1.0
|
C9
|
A:O5A4000
|
2.3
|
0.3
|
1.0
|
C10
|
A:O5A4000
|
2.3
|
0.8
|
1.0
|
C2
|
A:O5A4000
|
2.4
|
1.0
|
1.0
|
F20
|
A:O5A4000
|
2.6
|
0.2
|
1.0
|
F28
|
A:O5A4000
|
2.7
|
0.4
|
1.0
|
F29
|
A:O5A4000
|
2.8
|
0.4
|
1.0
|
F22
|
A:O5A4000
|
2.8
|
0.8
|
1.0
|
C3
|
A:O5A4000
|
2.9
|
0.5
|
1.0
|
F21
|
A:O5A4000
|
3.5
|
0.1
|
1.0
|
F30
|
A:O5A4000
|
3.5
|
0.5
|
1.0
|
C1
|
A:O5A4000
|
3.7
|
0.6
|
1.0
|
CD1
|
A:ILE400
|
3.9
|
58.2
|
1.0
|
CE
|
A:MET358
|
4.0
|
61.4
|
1.0
|
CD2
|
A:HIS479
|
4.0
|
57.9
|
1.0
|
C4
|
A:O5A4000
|
4.3
|
0.4
|
1.0
|
CD2
|
A:LEU396
|
4.4
|
62.8
|
1.0
|
CG
|
A:HIS479
|
4.4
|
57.3
|
1.0
|
NE2
|
A:HIS479
|
4.6
|
57.3
|
1.0
|
CB
|
A:HIS479
|
4.7
|
55.0
|
1.0
|
CG
|
A:LEU396
|
4.8
|
62.3
|
1.0
|
C6
|
A:O5A4000
|
4.8
|
0.9
|
1.0
|
CD1
|
A:LEU396
|
5.0
|
61.7
|
1.0
|
|
Fluorine binding site 5 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 5 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.4
occ:1.00
|
F28
|
A:O5A4000
|
0.0
|
0.4
|
1.0
|
C10
|
A:O5A4000
|
1.3
|
0.8
|
1.0
|
F29
|
A:O5A4000
|
2.1
|
0.4
|
1.0
|
F30
|
A:O5A4000
|
2.1
|
0.5
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F20
|
A:O5A4000
|
2.6
|
0.2
|
1.0
|
F27
|
A:O5A4000
|
2.7
|
0.0
|
1.0
|
C9
|
A:O5A4000
|
2.9
|
0.3
|
1.0
|
F21
|
A:O5A4000
|
3.3
|
0.1
|
1.0
|
CD2
|
A:LEU396
|
3.5
|
62.8
|
1.0
|
CD1
|
A:ILE397
|
3.6
|
61.5
|
1.0
|
C2
|
A:O5A4000
|
3.8
|
1.0
|
1.0
|
CG
|
A:LEU396
|
4.0
|
62.3
|
1.0
|
F22
|
A:O5A4000
|
4.1
|
0.8
|
1.0
|
CD1
|
A:ILE400
|
4.1
|
58.2
|
1.0
|
SG
|
A:CYS393
|
4.3
|
76.1
|
1.0
|
C3
|
A:O5A4000
|
4.4
|
0.5
|
1.0
|
CD1
|
A:LEU391
|
4.5
|
61.0
|
1.0
|
C1
|
A:O5A4000
|
4.7
|
0.6
|
1.0
|
CG1
|
A:ILE397
|
4.8
|
59.2
|
1.0
|
C16
|
A:O5A4000
|
5.0
|
0.8
|
1.0
|
|
Fluorine binding site 6 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 6 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.4
occ:1.00
|
F29
|
A:O5A4000
|
0.0
|
0.4
|
1.0
|
C10
|
A:O5A4000
|
1.3
|
0.8
|
1.0
|
F28
|
A:O5A4000
|
2.1
|
0.4
|
1.0
|
F30
|
A:O5A4000
|
2.1
|
0.5
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F27
|
A:O5A4000
|
2.8
|
0.0
|
1.0
|
C2
|
A:O5A4000
|
2.9
|
1.0
|
1.0
|
C3
|
A:O5A4000
|
3.0
|
0.5
|
1.0
|
C16
|
A:O5A4000
|
3.2
|
0.8
|
1.0
|
CD1
|
A:ILE400
|
3.3
|
58.2
|
1.0
|
CD1
|
A:ILE397
|
3.5
|
61.5
|
1.0
|
C9
|
A:O5A4000
|
3.7
|
0.3
|
1.0
|
C15
|
A:O5A4000
|
3.9
|
0.5
|
1.0
|
F31
|
A:O5A4000
|
3.9
|
0.2
|
1.0
|
C17
|
A:O5A4000
|
4.0
|
0.4
|
1.0
|
C1
|
A:O5A4000
|
4.0
|
0.6
|
1.0
|
C4
|
A:O5A4000
|
4.0
|
0.4
|
1.0
|
F20
|
A:O5A4000
|
4.1
|
0.2
|
1.0
|
F21
|
A:O5A4000
|
4.2
|
0.1
|
1.0
|
CG1
|
A:ILE400
|
4.5
|
55.6
|
1.0
|
F22
|
A:O5A4000
|
4.8
|
0.8
|
1.0
|
C6
|
A:O5A4000
|
4.8
|
0.9
|
1.0
|
C5
|
A:O5A4000
|
4.8
|
0.9
|
1.0
|
CG2
|
A:ILE400
|
4.9
|
54.4
|
1.0
|
CG1
|
A:ILE397
|
4.9
|
59.2
|
1.0
|
|
Fluorine binding site 7 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 7 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.5
occ:1.00
|
F30
|
A:O5A4000
|
0.0
|
0.5
|
1.0
|
C10
|
A:O5A4000
|
1.3
|
0.8
|
1.0
|
F29
|
A:O5A4000
|
2.1
|
0.4
|
1.0
|
F28
|
A:O5A4000
|
2.1
|
0.4
|
1.0
|
C7
|
A:O5A4000
|
2.4
|
0.8
|
1.0
|
F21
|
A:O5A4000
|
2.7
|
0.1
|
1.0
|
C9
|
A:O5A4000
|
2.9
|
0.3
|
1.0
|
C2
|
A:O5A4000
|
3.0
|
1.0
|
1.0
|
C1
|
A:O5A4000
|
3.4
|
0.6
|
1.0
|
F20
|
A:O5A4000
|
3.5
|
0.2
|
1.0
|
F27
|
A:O5A4000
|
3.5
|
0.0
|
1.0
|
C16
|
A:O5A4000
|
3.5
|
0.8
|
1.0
|
CD1
|
A:LEU391
|
3.7
|
61.0
|
1.0
|
SG
|
A:CYS320
|
3.8
|
60.2
|
1.0
|
C17
|
A:O5A4000
|
3.8
|
0.4
|
1.0
|
CD1
|
A:ILE397
|
3.9
|
61.5
|
1.0
|
CB
|
A:CYS320
|
3.9
|
55.7
|
1.0
|
C3
|
A:O5A4000
|
3.9
|
0.5
|
1.0
|
F22
|
A:O5A4000
|
4.2
|
0.8
|
1.0
|
C6
|
A:O5A4000
|
4.4
|
0.9
|
1.0
|
C15
|
A:O5A4000
|
4.7
|
0.5
|
1.0
|
C4
|
A:O5A4000
|
4.8
|
0.4
|
1.0
|
CD2
|
A:LEU391
|
4.8
|
61.1
|
1.0
|
CG
|
A:LEU391
|
4.9
|
61.5
|
1.0
|
|
Fluorine binding site 8 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 8 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F4000
b:0.2
occ:1.00
|
F31
|
A:O5A4000
|
0.0
|
0.2
|
1.0
|
C15
|
A:O5A4000
|
1.4
|
0.5
|
1.0
|
C14
|
A:O5A4000
|
2.3
|
0.1
|
1.0
|
C16
|
A:O5A4000
|
2.3
|
0.8
|
1.0
|
CE1
|
A:PHE401
|
3.5
|
56.5
|
1.0
|
C13
|
A:O5A4000
|
3.6
|
0.5
|
1.0
|
C17
|
A:O5A4000
|
3.6
|
0.4
|
1.0
|
CE2
|
A:PHE388
|
3.7
|
57.7
|
1.0
|
F29
|
A:O5A4000
|
3.9
|
0.4
|
1.0
|
CD2
|
A:PHE388
|
3.9
|
54.4
|
1.0
|
CG2
|
A:ILE400
|
3.9
|
54.4
|
1.0
|
CZ
|
A:PHE388
|
4.0
|
55.7
|
1.0
|
CD1
|
A:ILE397
|
4.1
|
61.5
|
1.0
|
CD1
|
A:PHE401
|
4.1
|
55.7
|
1.0
|
C12
|
A:O5A4000
|
4.1
|
0.6
|
1.0
|
CE
|
A:MET365
|
4.3
|
77.0
|
1.0
|
CG
|
A:PHE388
|
4.4
|
54.1
|
1.0
|
CE1
|
A:PHE388
|
4.5
|
57.0
|
1.0
|
CZ
|
A:PHE401
|
4.5
|
55.4
|
1.0
|
CG2
|
A:ILE397
|
4.6
|
59.2
|
1.0
|
CD1
|
A:PHE388
|
4.7
|
56.6
|
1.0
|
CB
|
A:ILE400
|
4.7
|
56.5
|
1.0
|
CG1
|
A:VAL376
|
4.8
|
66.9
|
1.0
|
|
Fluorine binding site 9 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 9 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F4000
b:0.3
occ:1.00
|
F20
|
B:O5A4000
|
0.0
|
0.3
|
1.0
|
C9
|
B:O5A4000
|
1.3
|
0.3
|
1.0
|
F22
|
B:O5A4000
|
2.1
|
0.2
|
1.0
|
F21
|
B:O5A4000
|
2.2
|
0.3
|
1.0
|
C7
|
B:O5A4000
|
2.4
|
0.9
|
1.0
|
F27
|
B:O5A4000
|
2.5
|
0.6
|
1.0
|
F28
|
B:O5A4000
|
2.6
|
1.0
|
1.0
|
CD2
|
B:HIS479
|
2.8
|
64.4
|
1.0
|
C10
|
B:O5A4000
|
2.9
|
0.0
|
1.0
|
F30
|
B:O5A4000
|
3.5
|
0.6
|
1.0
|
CG
|
B:HIS479
|
3.5
|
63.2
|
1.0
|
NE2
|
B:HIS479
|
3.6
|
64.4
|
1.0
|
CD2
|
B:LEU396
|
3.6
|
66.2
|
1.0
|
C2
|
B:O5A4000
|
3.7
|
0.1
|
1.0
|
CB
|
B:HIS479
|
4.0
|
59.8
|
1.0
|
F29
|
B:O5A4000
|
4.1
|
0.7
|
1.0
|
C1
|
B:O5A4000
|
4.4
|
0.5
|
1.0
|
CE1
|
B:HIS479
|
4.5
|
64.2
|
1.0
|
CG
|
B:LEU396
|
4.5
|
64.8
|
1.0
|
ND1
|
B:HIS479
|
4.5
|
65.0
|
1.0
|
CA
|
B:HIS479
|
4.6
|
58.8
|
1.0
|
CH2
|
B:TRP317
|
4.7
|
69.9
|
1.0
|
C3
|
B:O5A4000
|
4.8
|
0.3
|
1.0
|
CZ3
|
B:TRP317
|
4.9
|
69.0
|
1.0
|
CE
|
B:MET358
|
4.9
|
69.8
|
1.0
|
CD1
|
B:ILE400
|
4.9
|
65.0
|
1.0
|
CD1
|
B:LEU396
|
5.0
|
63.9
|
1.0
|
|
Fluorine binding site 10 out
of 16 in 6p9f
Go back to
Fluorine Binding Sites List in 6p9f
Fluorine binding site 10 out
of 16 in the Crystal Structure of Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor
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 Rar-Related Orphan Receptor C (Nhis-Rorgt(244- 487)-L6-SRC1(678-692)) in Complex with A Phenyl (3-Phenylpyrrolidin- 3-Yl)Sulfone Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F4000
b:0.3
occ:1.00
|
F21
|
B:O5A4000
|
0.0
|
0.3
|
1.0
|
C9
|
B:O5A4000
|
1.3
|
0.3
|
1.0
|
F20
|
B:O5A4000
|
2.2
|
0.3
|
1.0
|
F22
|
B:O5A4000
|
2.2
|
0.2
|
1.0
|
C7
|
B:O5A4000
|
2.4
|
0.9
|
1.0
|
F30
|
B:O5A4000
|
2.6
|
0.6
|
1.0
|
C10
|
B:O5A4000
|
2.9
|
0.0
|
1.0
|
C1
|
B:O5A4000
|
3.1
|
0.5
|
1.0
|
C2
|
B:O5A4000
|
3.1
|
0.1
|
1.0
|
F28
|
B:O5A4000
|
3.3
|
1.0
|
1.0
|
F27
|
B:O5A4000
|
3.5
|
0.6
|
1.0
|
NE2
|
B:HIS479
|
3.8
|
64.4
|
1.0
|
CD2
|
B:HIS479
|
3.8
|
64.4
|
1.0
|
F29
|
B:O5A4000
|
4.1
|
0.7
|
1.0
|
CB
|
B:CYS320
|
4.3
|
62.0
|
1.0
|
C6
|
B:O5A4000
|
4.4
|
0.4
|
1.0
|
CZ3
|
B:TRP317
|
4.5
|
69.0
|
1.0
|
OH
|
B:TYR502
|
4.5
|
56.7
|
1.0
|
CD2
|
B:LEU324
|
4.5
|
65.4
|
1.0
|
C3
|
B:O5A4000
|
4.5
|
0.3
|
1.0
|
CE1
|
B:HIS479
|
4.8
|
64.2
|
1.0
|
CG
|
B:HIS479
|
4.8
|
63.2
|
1.0
|
CH2
|
B:TRP317
|
4.9
|
69.9
|
1.0
|
CE3
|
B:TRP317
|
4.9
|
67.4
|
1.0
|
C
|
B:CYS320
|
4.9
|
65.0
|
1.0
|
|
Reference:
Z.Lu,
J.J.Duan,
H.Xiao,
J.Neels,
D.R.Wu,
C.A.Weigelt,
J.S.Sack,
J.Khan,
M.Ruzanov,
Y.An,
M.Yarde,
A.Karmakar,
S.Vishwakrishnan,
V.Baratam,
H.Shankarappa,
S.Vanteru,
V.Babu,
M.Basha,
A.Kumar Gupta,
S.Kumaravel,
A.Mathur,
Q.Zhao,
L.M.Salter-Cid,
P.H.Carter,
T.G.Murali Dhar.
Identification of Potent, Selective and Orally Bioavailable Phenyl ((R)-3-Phenylpyrrolidin-3-Yl)Sulfone Analogues As Ror Gamma T Inverse Agonists. Bioorg.Med.Chem.Lett. V. 29 2265 2019.
ISSN: ESSN 1464-3405
PubMed: 31257087
DOI: 10.1016/J.BMCL.2019.06.036
Page generated: Fri Aug 2 00:12:20 2024
|