Fluorine in PDB 8cql: Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Protein crystallography data
The structure of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33), PDB code: 8cql
was solved by
R.Casement,
L.Phuong Vu,
A.Ciulli,
M.Gutschow,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
64.53 /
2.38
|
Space group
|
P 41 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
92.688,
92.688,
359.622,
90,
90,
90
|
R / Rfree (%)
|
22.6 /
27.5
|
Other elements in 8cql:
The structure of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
(pdb code 8cql). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33), PDB code: 8cql:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 8cql
Go back to
Fluorine Binding Sites List in 8cql
Fluorine binding site 1 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:41.9
occ:1.00
|
F21
|
C:VH3301
|
0.0
|
41.9
|
1.0
|
C20
|
C:VH3301
|
1.4
|
40.4
|
1.0
|
C22
|
C:VH3301
|
2.4
|
36.0
|
1.0
|
C13
|
C:VH3301
|
2.4
|
37.2
|
1.0
|
C14
|
C:VH3301
|
2.8
|
38.2
|
1.0
|
S19
|
C:VH3301
|
2.9
|
42.7
|
1.0
|
CB
|
C:ILE109
|
3.2
|
41.5
|
1.0
|
CG2
|
C:ILE109
|
3.3
|
34.0
|
1.0
|
CG1
|
C:ILE109
|
3.6
|
42.0
|
1.0
|
C08
|
C:VH3301
|
3.7
|
40.2
|
1.0
|
C12
|
C:VH3301
|
3.7
|
41.3
|
1.0
|
CD1
|
C:ILE109
|
3.7
|
39.9
|
1.0
|
CE2
|
C:PHE76
|
3.7
|
38.2
|
1.0
|
CH2
|
C:TRP117
|
3.8
|
32.6
|
1.0
|
C15
|
C:VH3301
|
4.1
|
40.3
|
1.0
|
CD2
|
C:TYR98
|
4.1
|
36.6
|
1.0
|
C09
|
C:VH3301
|
4.2
|
39.7
|
1.0
|
C18
|
C:VH3301
|
4.3
|
37.6
|
1.0
|
CD2
|
C:PHE76
|
4.3
|
33.2
|
1.0
|
CZ2
|
C:TRP117
|
4.4
|
24.8
|
1.0
|
CZ
|
C:PHE76
|
4.4
|
31.5
|
1.0
|
CE2
|
C:TYR98
|
4.5
|
29.3
|
1.0
|
CA
|
C:ILE109
|
4.6
|
43.4
|
1.0
|
CZ3
|
C:TRP117
|
4.6
|
31.1
|
1.0
|
N06
|
C:VH3301
|
4.7
|
34.1
|
1.0
|
N17
|
C:VH3301
|
4.8
|
35.1
|
1.0
|
CG
|
C:TYR98
|
4.9
|
39.7
|
1.0
|
O
|
C:HIS110
|
4.9
|
33.2
|
1.0
|
C07
|
C:VH3301
|
4.9
|
44.6
|
1.0
|
O
|
C:HOH428
|
5.0
|
37.8
|
1.0
|
N
|
C:HIS110
|
5.0
|
44.9
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 8cql
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Fluorine Binding Sites List in 8cql
Fluorine binding site 2 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F301
b:55.2
occ:1.00
|
F35
|
C:VH3301
|
0.0
|
55.2
|
1.0
|
C34
|
C:VH3301
|
1.4
|
44.2
|
1.0
|
C37
|
C:VH3301
|
2.5
|
56.6
|
1.0
|
C36
|
C:VH3301
|
2.5
|
45.2
|
1.0
|
C33
|
C:VH3301
|
2.5
|
48.1
|
1.0
|
N32
|
C:VH3301
|
2.9
|
51.5
|
1.0
|
OH
|
C:TYR112
|
3.5
|
61.0
|
1.0
|
O38
|
C:VH3301
|
3.6
|
48.9
|
1.0
|
CZ
|
C:TYR112
|
3.8
|
43.0
|
1.0
|
CE1
|
C:TYR112
|
4.2
|
44.1
|
1.0
|
CE2
|
C:TYR112
|
4.3
|
38.5
|
1.0
|
C27
|
C:VH3301
|
4.4
|
43.9
|
1.0
|
O39
|
C:VH3301
|
4.7
|
44.7
|
1.0
|
C30
|
C:VH3301
|
4.9
|
35.1
|
1.0
|
C26
|
C:VH3301
|
4.9
|
41.6
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 8cql
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Fluorine Binding Sites List in 8cql
Fluorine binding site 3 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F301
b:37.8
occ:1.00
|
F21
|
F:VH3301
|
0.0
|
37.8
|
1.0
|
C20
|
F:VH3301
|
1.4
|
39.7
|
1.0
|
C22
|
F:VH3301
|
2.4
|
33.7
|
1.0
|
C13
|
F:VH3301
|
2.4
|
37.7
|
1.0
|
C14
|
F:VH3301
|
2.8
|
40.0
|
1.0
|
S19
|
F:VH3301
|
2.9
|
36.3
|
1.0
|
CB
|
F:ILE109
|
3.1
|
38.9
|
1.0
|
CG2
|
F:ILE109
|
3.2
|
36.8
|
1.0
|
CG1
|
F:ILE109
|
3.5
|
38.2
|
1.0
|
CD1
|
F:ILE109
|
3.6
|
36.6
|
1.0
|
C08
|
F:VH3301
|
3.7
|
35.2
|
1.0
|
C12
|
F:VH3301
|
3.7
|
37.7
|
1.0
|
CE2
|
F:PHE76
|
3.8
|
33.5
|
1.0
|
CH2
|
F:TRP117
|
3.9
|
30.9
|
1.0
|
C15
|
F:VH3301
|
4.1
|
40.8
|
1.0
|
CD2
|
F:TYR98
|
4.1
|
31.9
|
1.0
|
C09
|
F:VH3301
|
4.2
|
41.8
|
1.0
|
CZ2
|
F:TRP117
|
4.3
|
23.4
|
1.0
|
CD2
|
F:PHE76
|
4.3
|
29.9
|
1.0
|
C18
|
F:VH3301
|
4.4
|
35.9
|
1.0
|
CZ
|
F:PHE76
|
4.4
|
26.2
|
1.0
|
CA
|
F:ILE109
|
4.4
|
37.6
|
1.0
|
CE2
|
F:TYR98
|
4.5
|
33.8
|
1.0
|
CZ3
|
F:TRP117
|
4.7
|
27.2
|
1.0
|
N06
|
F:VH3301
|
4.7
|
34.8
|
1.0
|
N17
|
F:VH3301
|
4.8
|
41.4
|
1.0
|
N
|
F:HIS110
|
4.9
|
39.6
|
1.0
|
C07
|
F:VH3301
|
4.9
|
39.5
|
1.0
|
CG
|
F:TYR98
|
4.9
|
37.7
|
1.0
|
O
|
F:HIS110
|
4.9
|
30.0
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 8cql
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Fluorine Binding Sites List in 8cql
Fluorine binding site 4 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:F301
b:49.4
occ:1.00
|
F35
|
F:VH3301
|
0.0
|
49.4
|
1.0
|
C34
|
F:VH3301
|
1.4
|
45.9
|
1.0
|
C37
|
F:VH3301
|
2.5
|
46.1
|
1.0
|
C36
|
F:VH3301
|
2.5
|
43.7
|
1.0
|
C33
|
F:VH3301
|
2.5
|
47.3
|
1.0
|
N32
|
F:VH3301
|
2.9
|
39.9
|
1.0
|
OH
|
F:TYR112
|
3.4
|
51.0
|
1.0
|
O38
|
F:VH3301
|
3.6
|
37.2
|
1.0
|
CZ
|
F:TYR112
|
3.9
|
43.0
|
1.0
|
CE1
|
F:TYR112
|
4.3
|
40.0
|
1.0
|
C27
|
F:VH3301
|
4.3
|
37.8
|
1.0
|
CE2
|
F:TYR112
|
4.5
|
33.0
|
1.0
|
O39
|
F:VH3301
|
4.7
|
35.6
|
1.0
|
C31
|
F:VH3301
|
4.9
|
26.1
|
1.0
|
C26
|
F:VH3301
|
4.9
|
43.5
|
1.0
|
|
Fluorine binding site 5 out
of 8 in 8cql
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Fluorine Binding Sites List in 8cql
Fluorine binding site 5 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F301
b:38.5
occ:1.00
|
F21
|
I:VH3301
|
0.0
|
38.5
|
1.0
|
C20
|
I:VH3301
|
1.4
|
45.1
|
1.0
|
C13
|
I:VH3301
|
2.4
|
45.7
|
1.0
|
C22
|
I:VH3301
|
2.4
|
40.4
|
1.0
|
C14
|
I:VH3301
|
2.8
|
46.3
|
1.0
|
S19
|
I:VH3301
|
3.1
|
47.3
|
1.0
|
CB
|
I:ILE109
|
3.2
|
42.5
|
1.0
|
CG2
|
I:ILE109
|
3.3
|
40.3
|
1.0
|
CD1
|
I:ILE109
|
3.3
|
40.0
|
1.0
|
CG1
|
I:ILE109
|
3.4
|
43.6
|
1.0
|
C12
|
I:VH3301
|
3.7
|
46.9
|
1.0
|
C08
|
I:VH3301
|
3.7
|
47.2
|
1.0
|
CE2
|
I:PHE76
|
3.7
|
35.9
|
1.0
|
C15
|
I:VH3301
|
4.0
|
43.2
|
1.0
|
CH2
|
I:TRP117
|
4.0
|
29.9
|
1.0
|
C09
|
I:VH3301
|
4.2
|
47.1
|
1.0
|
CD2
|
I:TYR98
|
4.2
|
38.5
|
1.0
|
CD2
|
I:PHE76
|
4.3
|
35.0
|
1.0
|
CZ
|
I:PHE76
|
4.4
|
41.7
|
1.0
|
C18
|
I:VH3301
|
4.4
|
41.8
|
1.0
|
CZ2
|
I:TRP117
|
4.4
|
31.6
|
1.0
|
CA
|
I:ILE109
|
4.6
|
39.4
|
1.0
|
CZ3
|
I:TRP117
|
4.7
|
40.6
|
1.0
|
CE2
|
I:TYR98
|
4.7
|
43.6
|
1.0
|
N17
|
I:VH3301
|
4.8
|
48.4
|
1.0
|
N06
|
I:VH3301
|
4.8
|
43.1
|
1.0
|
C16
|
I:VH3301
|
4.8
|
42.2
|
1.0
|
C07
|
I:VH3301
|
4.9
|
46.0
|
1.0
|
N
|
I:HIS110
|
5.0
|
42.8
|
1.0
|
CG
|
I:TYR98
|
5.0
|
43.1
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 8cql
Go back to
Fluorine Binding Sites List in 8cql
Fluorine binding site 6 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F301
b:64.3
occ:1.00
|
F35
|
I:VH3301
|
0.0
|
64.3
|
1.0
|
C34
|
I:VH3301
|
1.4
|
55.7
|
1.0
|
C36
|
I:VH3301
|
2.5
|
51.6
|
1.0
|
C37
|
I:VH3301
|
2.5
|
54.6
|
1.0
|
C33
|
I:VH3301
|
2.5
|
50.0
|
1.0
|
N32
|
I:VH3301
|
2.9
|
51.4
|
1.0
|
OH
|
I:TYR112
|
3.3
|
47.1
|
1.0
|
O
|
I:HOH416
|
3.4
|
45.7
|
1.0
|
O38
|
I:VH3301
|
3.6
|
51.3
|
1.0
|
CZ
|
I:TYR112
|
3.7
|
45.3
|
1.0
|
CE2
|
I:TYR112
|
4.0
|
50.3
|
1.0
|
CE1
|
I:TYR112
|
4.4
|
47.1
|
1.0
|
C27
|
I:VH3301
|
4.4
|
44.7
|
1.0
|
O39
|
I:VH3301
|
4.8
|
49.1
|
1.0
|
C31
|
I:VH3301
|
4.9
|
47.2
|
1.0
|
CD2
|
I:TYR112
|
5.0
|
45.5
|
1.0
|
C26
|
I:VH3301
|
5.0
|
47.9
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 8cql
Go back to
Fluorine Binding Sites List in 8cql
Fluorine binding site 7 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
L:F301
b:37.0
occ:1.00
|
F21
|
L:VH3301
|
0.0
|
37.0
|
1.0
|
C20
|
L:VH3301
|
1.4
|
40.3
|
1.0
|
C13
|
L:VH3301
|
2.4
|
40.3
|
1.0
|
C22
|
L:VH3301
|
2.4
|
34.7
|
1.0
|
C14
|
L:VH3301
|
2.8
|
41.6
|
1.0
|
S19
|
L:VH3301
|
3.0
|
40.7
|
1.0
|
CB
|
L:ILE109
|
3.2
|
43.7
|
1.0
|
CG2
|
L:ILE109
|
3.3
|
36.2
|
1.0
|
CG1
|
L:ILE109
|
3.5
|
49.5
|
1.0
|
CE2
|
L:PHE76
|
3.6
|
28.3
|
1.0
|
CD1
|
L:ILE109
|
3.6
|
44.6
|
1.0
|
C12
|
L:VH3301
|
3.7
|
35.3
|
1.0
|
C08
|
L:VH3301
|
3.7
|
39.7
|
1.0
|
CH2
|
L:TRP117
|
3.8
|
29.1
|
1.0
|
CD2
|
L:TYR98
|
4.0
|
39.8
|
1.0
|
C15
|
L:VH3301
|
4.1
|
41.5
|
1.0
|
C09
|
L:VH3301
|
4.1
|
33.6
|
1.0
|
CD2
|
L:PHE76
|
4.2
|
29.3
|
1.0
|
CZ2
|
L:TRP117
|
4.3
|
32.8
|
1.0
|
C18
|
L:VH3301
|
4.4
|
45.4
|
1.0
|
CZ
|
L:PHE76
|
4.4
|
30.3
|
1.0
|
CE2
|
L:TYR98
|
4.5
|
39.5
|
1.0
|
CZ3
|
L:TRP117
|
4.5
|
30.9
|
1.0
|
CA
|
L:ILE109
|
4.6
|
38.6
|
1.0
|
CG
|
L:TYR98
|
4.7
|
38.0
|
1.0
|
N06
|
L:VH3301
|
4.8
|
34.5
|
1.0
|
N17
|
L:VH3301
|
4.8
|
41.6
|
1.0
|
C07
|
L:VH3301
|
4.9
|
40.4
|
1.0
|
CB
|
L:TYR98
|
4.9
|
33.6
|
1.0
|
C16
|
L:VH3301
|
5.0
|
37.6
|
1.0
|
|
Fluorine binding site 8 out
of 8 in 8cql
Go back to
Fluorine Binding Sites List in 8cql
Fluorine binding site 8 out
of 8 in the Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33)
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Pvhl:Elob:Eloc in Complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-Methoxy-4- (4-Methylthiazol-5-Yl)Phenyl)Ethyl)-1-((S)-2-(1-Fluorocyclopropane-1- Carboxamido)-3,3-Dimethylbutanoyl)-4-Hydroxypyrrolidine-2-Carboxamide (Compound 33) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
L:F301
b:51.6
occ:1.00
|
F35
|
L:VH3301
|
0.0
|
51.6
|
1.0
|
C34
|
L:VH3301
|
1.4
|
46.7
|
1.0
|
C37
|
L:VH3301
|
2.4
|
44.2
|
1.0
|
C36
|
L:VH3301
|
2.5
|
45.2
|
1.0
|
C33
|
L:VH3301
|
2.5
|
43.5
|
1.0
|
N32
|
L:VH3301
|
2.9
|
41.3
|
1.0
|
OH
|
L:TYR112
|
3.3
|
44.9
|
1.0
|
O38
|
L:VH3301
|
3.6
|
42.5
|
1.0
|
CZ
|
L:TYR112
|
3.7
|
41.8
|
1.0
|
CE2
|
L:TYR112
|
4.1
|
40.0
|
1.0
|
C27
|
L:VH3301
|
4.4
|
37.9
|
1.0
|
CE1
|
L:TYR112
|
4.4
|
43.0
|
1.0
|
O39
|
L:VH3301
|
4.8
|
42.4
|
1.0
|
C26
|
L:VH3301
|
5.0
|
45.6
|
1.0
|
|
Reference:
L.P.Vu,
C.J.Diehl,
R.Casement,
A.G.Bond,
C.Steinebach,
N.Strasek,
A.Bricelj,
A.Perdih,
G.Schnakenburg,
I.Sosic,
A.Ciulli,
M.Gutschow.
Expanding the Structural Diversity at the Phenylene Core of Ligands For the Von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 Alpha Stabilizers. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37708384
DOI: 10.1021/ACS.JMEDCHEM.3C00434
Page generated: Fri Aug 2 17:16:03 2024
|