Fluorine in PDB 5tzx: Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
Enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine:
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine, PDB code: 5tzx
was solved by
R.Xu,
K.Aertgeerts,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
64.96 /
1.90
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
55.669,
72.703,
90.360,
109.28,
90.96,
90.97
|
R / Rfree (%)
|
24.8 /
30.7
|
Other elements in 5tzx:
The structure of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine 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 Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
(pdb code 5tzx). 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 Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine, PDB code: 5tzx:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_01.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:25.6
occ:1.00
|
F28
|
A:7OY1001
|
0.0
|
25.6
|
1.0
|
C27
|
A:7OY1001
|
1.3
|
18.7
|
1.0
|
C21
|
A:7OY1001
|
2.3
|
15.8
|
1.0
|
C22
|
A:7OY1001
|
2.3
|
11.2
|
1.0
|
CL24
|
A:7OY1001
|
2.8
|
19.1
|
1.0
|
CB
|
A:PHE862
|
3.5
|
19.6
|
1.0
|
C23
|
A:7OY1001
|
3.6
|
9.4
|
1.0
|
C20
|
A:7OY1001
|
3.6
|
15.9
|
1.0
|
O
|
A:LEU858
|
3.9
|
21.6
|
1.0
|
C18
|
A:7OY1001
|
4.0
|
16.2
|
1.0
|
CA
|
A:PHE862
|
4.1
|
20.4
|
1.0
|
SD
|
A:MET847
|
4.1
|
22.7
|
1.0
|
CD1
|
A:PHE862
|
4.2
|
18.4
|
1.0
|
N
|
A:PHE862
|
4.2
|
21.4
|
1.0
|
CG
|
A:PHE862
|
4.3
|
18.8
|
1.0
|
C
|
A:LEU858
|
4.7
|
22.0
|
1.0
|
CB
|
A:LEU858
|
4.9
|
24.1
|
1.0
|
CA
|
A:LEU858
|
5.0
|
25.0
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_02.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:19.6
occ:1.00
|
F25
|
A:7OY1001
|
0.0
|
19.6
|
1.0
|
C13
|
A:7OY1001
|
1.4
|
23.8
|
1.0
|
F26
|
A:7OY1001
|
2.2
|
18.6
|
1.0
|
C12
|
A:7OY1001
|
2.4
|
16.5
|
1.0
|
C14
|
A:7OY1001
|
2.4
|
23.8
|
1.0
|
N15
|
A:7OY1001
|
2.9
|
12.9
|
1.0
|
C11
|
A:7OY1001
|
3.0
|
11.3
|
1.0
|
CZ
|
A:PHE830
|
3.1
|
17.6
|
1.0
|
CE1
|
A:PHE830
|
3.3
|
17.4
|
1.0
|
C16
|
A:7OY1001
|
3.5
|
10.6
|
1.0
|
O
|
A:HOH1195
|
3.6
|
20.2
|
1.0
|
O
|
A:HOH1279
|
3.7
|
15.4
|
1.0
|
C17
|
A:7OY1001
|
3.7
|
17.4
|
1.0
|
CE1
|
A:HIS656
|
3.8
|
10.0
|
1.0
|
O19
|
A:7OY1001
|
4.1
|
19.5
|
1.0
|
C6
|
A:7OY1001
|
4.3
|
10.8
|
1.0
|
CE2
|
A:PHE830
|
4.3
|
18.2
|
1.0
|
NE2
|
A:HIS656
|
4.4
|
18.6
|
1.0
|
O
|
A:HOH1140
|
4.5
|
11.6
|
1.0
|
CD1
|
A:PHE830
|
4.6
|
17.8
|
1.0
|
C20
|
A:7OY1001
|
4.7
|
15.9
|
1.0
|
C18
|
A:7OY1001
|
4.7
|
16.2
|
1.0
|
CG1
|
A:ILE826
|
4.9
|
19.4
|
1.0
|
N9
|
A:7OY1001
|
5.0
|
8.9
|
1.0
|
ND1
|
A:HIS656
|
5.0
|
10.0
|
1.0
|
CG2
|
A:ILE826
|
5.0
|
17.4
|
1.0
|
N5
|
A:7OY1001
|
5.0
|
12.7
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5tzx
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Fluorine Binding Sites List in 5tzx
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_03.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1001
b:18.6
occ:1.00
|
F26
|
A:7OY1001
|
0.0
|
18.6
|
1.0
|
C13
|
A:7OY1001
|
1.4
|
23.8
|
1.0
|
F25
|
A:7OY1001
|
2.2
|
19.6
|
1.0
|
C14
|
A:7OY1001
|
2.3
|
23.8
|
1.0
|
C12
|
A:7OY1001
|
2.4
|
16.5
|
1.0
|
NE2
|
A:HIS656
|
3.1
|
18.6
|
1.0
|
O
|
A:HOH1238
|
3.1
|
7.0
|
1.0
|
CE1
|
A:HIS656
|
3.2
|
10.0
|
1.0
|
O
|
A:HOH1135
|
3.3
|
4.9
|
1.0
|
O
|
A:HOH1267
|
3.5
|
9.6
|
1.0
|
N15
|
A:7OY1001
|
3.6
|
12.9
|
1.0
|
O
|
A:HOH1279
|
3.7
|
15.4
|
1.0
|
C11
|
A:7OY1001
|
3.7
|
11.3
|
1.0
|
C16
|
A:7OY1001
|
4.2
|
10.6
|
1.0
|
O
|
A:HOH1153
|
4.4
|
12.2
|
1.0
|
CD2
|
A:HIS656
|
4.4
|
17.9
|
1.0
|
ND1
|
A:HIS656
|
4.5
|
10.0
|
1.0
|
O
|
A:HOH1203
|
4.5
|
12.9
|
1.0
|
O
|
A:HOH1195
|
4.6
|
20.2
|
1.0
|
C17
|
A:7OY1001
|
4.6
|
17.4
|
1.0
|
O19
|
A:7OY1001
|
4.8
|
19.5
|
1.0
|
CE2
|
A:TYR655
|
4.9
|
10.6
|
1.0
|
O
|
A:HOH1157
|
4.9
|
4.4
|
1.0
|
C6
|
A:7OY1001
|
4.9
|
10.8
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_04.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:15.4
occ:1.00
|
F28
|
B:7OY1001
|
0.0
|
15.4
|
1.0
|
C27
|
B:7OY1001
|
1.3
|
13.8
|
1.0
|
C22
|
B:7OY1001
|
2.3
|
23.0
|
1.0
|
C21
|
B:7OY1001
|
2.4
|
15.1
|
1.0
|
CL24
|
B:7OY1001
|
2.9
|
23.0
|
1.0
|
C23
|
B:7OY1001
|
3.6
|
17.0
|
1.0
|
C20
|
B:7OY1001
|
3.6
|
12.1
|
1.0
|
CB
|
B:PHE862
|
3.7
|
16.7
|
1.0
|
O
|
B:LEU858
|
3.8
|
18.7
|
1.0
|
SD
|
B:MET847
|
4.0
|
16.9
|
1.0
|
C18
|
B:7OY1001
|
4.0
|
18.6
|
1.0
|
CA
|
B:PHE862
|
4.3
|
22.9
|
1.0
|
N
|
B:PHE862
|
4.4
|
23.6
|
1.0
|
CD1
|
B:PHE862
|
4.4
|
18.5
|
1.0
|
CG
|
B:PHE862
|
4.4
|
23.4
|
1.0
|
CD2
|
B:LEU858
|
4.6
|
24.5
|
1.0
|
C
|
B:LEU858
|
4.7
|
23.4
|
1.0
|
CB
|
B:LEU858
|
4.9
|
26.8
|
1.0
|
CA
|
B:LEU858
|
5.0
|
21.6
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_05.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:15.6
occ:1.00
|
F25
|
B:7OY1001
|
0.0
|
15.6
|
1.0
|
C13
|
B:7OY1001
|
1.4
|
20.9
|
1.0
|
F26
|
B:7OY1001
|
2.2
|
28.6
|
1.0
|
C12
|
B:7OY1001
|
2.3
|
20.4
|
1.0
|
C14
|
B:7OY1001
|
2.3
|
20.7
|
1.0
|
N15
|
B:7OY1001
|
3.0
|
18.1
|
1.0
|
C11
|
B:7OY1001
|
3.0
|
9.7
|
1.0
|
CZ
|
B:PHE830
|
3.1
|
14.3
|
1.0
|
CE1
|
B:PHE830
|
3.2
|
14.1
|
1.0
|
O
|
B:HOH1257
|
3.6
|
13.9
|
1.0
|
C16
|
B:7OY1001
|
3.6
|
4.6
|
1.0
|
CE1
|
B:HIS656
|
3.7
|
10.0
|
1.0
|
O
|
B:HOH1249
|
3.8
|
19.0
|
1.0
|
C17
|
B:7OY1001
|
3.9
|
19.6
|
1.0
|
NE2
|
B:HIS656
|
4.3
|
9.7
|
1.0
|
C6
|
B:7OY1001
|
4.3
|
10.2
|
1.0
|
O19
|
B:7OY1001
|
4.3
|
12.1
|
1.0
|
CE2
|
B:PHE830
|
4.4
|
15.5
|
1.0
|
CD1
|
B:PHE830
|
4.5
|
14.7
|
1.0
|
O
|
B:HOH1102
|
4.6
|
11.0
|
1.0
|
C20
|
B:7OY1001
|
4.8
|
12.1
|
1.0
|
C18
|
B:7OY1001
|
4.8
|
18.6
|
1.0
|
ND1
|
B:HIS656
|
4.9
|
10.2
|
1.0
|
CG2
|
B:ILE826
|
4.9
|
14.4
|
1.0
|
O
|
B:HOH1230
|
4.9
|
12.5
|
1.0
|
CG1
|
B:ILE826
|
5.0
|
14.7
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_06.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1001
b:28.6
occ:1.00
|
F26
|
B:7OY1001
|
0.0
|
28.6
|
1.0
|
C13
|
B:7OY1001
|
1.4
|
20.9
|
1.0
|
F25
|
B:7OY1001
|
2.2
|
15.6
|
1.0
|
C14
|
B:7OY1001
|
2.3
|
20.7
|
1.0
|
C12
|
B:7OY1001
|
2.4
|
20.4
|
1.0
|
NE2
|
B:HIS656
|
3.0
|
9.7
|
1.0
|
O
|
B:HOH1230
|
3.1
|
12.5
|
1.0
|
CE1
|
B:HIS656
|
3.1
|
10.0
|
1.0
|
O
|
B:HOH1243
|
3.3
|
14.3
|
1.0
|
O
|
B:HOH1196
|
3.3
|
5.2
|
1.0
|
O
|
B:HOH1257
|
3.5
|
13.9
|
1.0
|
N15
|
B:7OY1001
|
3.6
|
18.1
|
1.0
|
C11
|
B:7OY1001
|
3.7
|
9.7
|
1.0
|
O
|
B:HOH1251
|
4.0
|
13.3
|
1.0
|
C16
|
B:7OY1001
|
4.1
|
4.6
|
1.0
|
O
|
B:HOH1211
|
4.2
|
10.7
|
1.0
|
CD2
|
B:HIS656
|
4.4
|
9.6
|
1.0
|
ND1
|
B:HIS656
|
4.4
|
10.2
|
1.0
|
C17
|
B:7OY1001
|
4.6
|
19.6
|
1.0
|
O
|
B:HOH1249
|
4.7
|
19.0
|
1.0
|
O
|
B:HOH1227
|
4.8
|
9.4
|
1.0
|
C6
|
B:7OY1001
|
4.9
|
10.2
|
1.0
|
O19
|
B:7OY1001
|
4.9
|
12.1
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_07.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1001
b:30.6
occ:1.00
|
F28
|
C:7OY1001
|
0.0
|
30.6
|
1.0
|
C27
|
C:7OY1001
|
1.3
|
22.0
|
1.0
|
C22
|
C:7OY1001
|
2.3
|
20.9
|
1.0
|
C21
|
C:7OY1001
|
2.3
|
24.4
|
1.0
|
CL24
|
C:7OY1001
|
2.9
|
21.4
|
1.0
|
O
|
C:LEU858
|
3.5
|
27.5
|
1.0
|
CB
|
C:PHE862
|
3.5
|
24.3
|
1.0
|
C23
|
C:7OY1001
|
3.6
|
16.8
|
1.0
|
C20
|
C:7OY1001
|
3.6
|
23.7
|
1.0
|
CE
|
C:MET847
|
3.7
|
31.4
|
1.0
|
C18
|
C:7OY1001
|
4.0
|
20.4
|
1.0
|
SD
|
C:MET847
|
4.1
|
30.7
|
1.0
|
CA
|
C:PHE862
|
4.1
|
25.3
|
1.0
|
CD1
|
C:PHE862
|
4.2
|
22.4
|
1.0
|
CG
|
C:PHE862
|
4.2
|
22.8
|
1.0
|
N
|
C:PHE862
|
4.3
|
27.0
|
1.0
|
C
|
C:LEU858
|
4.4
|
29.3
|
1.0
|
CA
|
C:LEU858
|
4.8
|
29.9
|
1.0
|
CB
|
C:LEU858
|
4.8
|
29.4
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_08.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1001
b:19.8
occ:1.00
|
F25
|
C:7OY1001
|
0.0
|
19.8
|
1.0
|
C13
|
C:7OY1001
|
1.4
|
21.2
|
1.0
|
F26
|
C:7OY1001
|
2.2
|
13.0
|
1.0
|
C12
|
C:7OY1001
|
2.3
|
20.9
|
1.0
|
C14
|
C:7OY1001
|
2.4
|
24.8
|
1.0
|
C11
|
C:7OY1001
|
2.9
|
11.1
|
1.0
|
CZ
|
C:PHE830
|
3.0
|
21.9
|
1.0
|
N15
|
C:7OY1001
|
3.0
|
22.4
|
1.0
|
CE1
|
C:PHE830
|
3.2
|
21.6
|
1.0
|
C16
|
C:7OY1001
|
3.5
|
6.6
|
1.0
|
O
|
C:HOH1247
|
3.5
|
16.8
|
1.0
|
C17
|
C:7OY1001
|
3.7
|
19.7
|
1.0
|
CE1
|
C:HIS656
|
3.9
|
13.5
|
1.0
|
O19
|
C:7OY1001
|
4.1
|
16.2
|
1.0
|
C6
|
C:7OY1001
|
4.2
|
14.2
|
1.0
|
CE2
|
C:PHE830
|
4.3
|
31.7
|
1.0
|
CD1
|
C:PHE830
|
4.5
|
22.5
|
1.0
|
NE2
|
C:HIS656
|
4.5
|
23.5
|
1.0
|
O
|
C:HOH1164
|
4.6
|
16.2
|
1.0
|
C20
|
C:7OY1001
|
4.6
|
23.7
|
1.0
|
O
|
C:HOH1106
|
4.7
|
20.7
|
1.0
|
C18
|
C:7OY1001
|
4.7
|
20.4
|
1.0
|
O
|
C:HOH1234
|
4.9
|
16.7
|
1.0
|
CG2
|
C:ILE826
|
5.0
|
21.1
|
1.0
|
ND1
|
C:HIS656
|
5.0
|
13.1
|
1.0
|
C1
|
C:7OY1001
|
5.0
|
15.6
|
1.0
|
O
|
C:HOH1148
|
5.0
|
13.2
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_09.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_09_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1001
b:13.0
occ:1.00
|
F26
|
C:7OY1001
|
0.0
|
13.0
|
1.0
|
C13
|
C:7OY1001
|
1.3
|
21.2
|
1.0
|
F25
|
C:7OY1001
|
2.2
|
19.8
|
1.0
|
C14
|
C:7OY1001
|
2.3
|
24.8
|
1.0
|
C12
|
C:7OY1001
|
2.4
|
20.9
|
1.0
|
O
|
C:HOH1234
|
3.1
|
16.7
|
1.0
|
O
|
C:HOH1148
|
3.2
|
13.2
|
1.0
|
NE2
|
C:HIS656
|
3.3
|
23.5
|
1.0
|
CE1
|
C:HIS656
|
3.3
|
13.5
|
1.0
|
O
|
C:HOH1138
|
3.5
|
6.8
|
1.0
|
N15
|
C:7OY1001
|
3.6
|
22.4
|
1.0
|
O
|
C:HOH1247
|
3.6
|
16.8
|
1.0
|
C11
|
C:7OY1001
|
3.7
|
11.1
|
1.0
|
C16
|
C:7OY1001
|
4.1
|
6.6
|
1.0
|
O
|
C:HOH1169
|
4.3
|
12.6
|
1.0
|
O
|
C:HOH1106
|
4.4
|
20.7
|
1.0
|
O
|
C:HOH1168
|
4.4
|
18.9
|
1.0
|
C17
|
C:7OY1001
|
4.6
|
19.7
|
1.0
|
O
|
C:HOH1179
|
4.6
|
13.0
|
1.0
|
ND1
|
C:HIS656
|
4.6
|
13.1
|
1.0
|
CD2
|
C:HIS656
|
4.6
|
18.2
|
1.0
|
O19
|
C:7OY1001
|
4.7
|
16.2
|
1.0
|
C6
|
C:7OY1001
|
4.8
|
14.2
|
1.0
|
O
|
C:HOH1128
|
5.0
|
8.9
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5tzx
Go back to
Fluorine Binding Sites List in 5tzx
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine
![](/pictures/F/pdb/tz/5tzx-F-sphere_10.jpg) Mono view
![](/pictures/F/pdb/tz/5tzx-F-sphere_10_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Human Phosphodiesterase 2A in Complex with 1-[(3- Chloro-4-Fluorophenyl)Carbonyl]-3,3-Difluoro-5-{5-Methyl-[1,2, 4]Triazolo[1,5-A]Pyrimidin-7-Yl}Piperidine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F1001
b:17.5
occ:1.00
|
F28
|
D:7OY1001
|
0.0
|
17.5
|
1.0
|
C27
|
D:7OY1001
|
1.3
|
21.9
|
1.0
|
C21
|
D:7OY1001
|
2.3
|
15.4
|
1.0
|
C22
|
D:7OY1001
|
2.4
|
21.6
|
1.0
|
CL24
|
D:7OY1001
|
2.8
|
17.8
|
1.0
|
CE
|
D:MET847
|
3.3
|
17.4
|
1.0
|
CB
|
D:PHE862
|
3.5
|
17.4
|
1.0
|
C20
|
D:7OY1001
|
3.6
|
12.5
|
1.0
|
C23
|
D:7OY1001
|
3.6
|
14.2
|
1.0
|
CD1
|
D:PHE862
|
3.6
|
16.7
|
1.0
|
O
|
D:HOH1113
|
3.7
|
21.4
|
1.0
|
O
|
D:LEU858
|
4.0
|
19.1
|
1.0
|
CG
|
D:PHE862
|
4.0
|
17.0
|
1.0
|
C18
|
D:7OY1001
|
4.0
|
13.0
|
1.0
|
CA
|
D:PHE862
|
4.1
|
17.6
|
1.0
|
SD
|
D:MET847
|
4.1
|
18.9
|
1.0
|
N
|
D:PHE862
|
4.3
|
18.1
|
1.0
|
CD2
|
D:LEU858
|
4.7
|
18.8
|
1.0
|
C
|
D:LEU858
|
4.8
|
18.8
|
1.0
|
CE1
|
D:PHE862
|
4.8
|
21.1
|
1.0
|
|
Reference:
L.Gomez,
M.E.Massari,
T.Vickers,
G.Freestone,
W.Vernier,
K.Ly,
R.Xu,
M.Mccarrick,
T.Marrone,
M.Metz,
Y.G.Yan,
Z.W.Yoder,
R.Lemus,
N.J.Broadbent,
R.Barido,
N.Warren,
K.Schmelzer,
D.Neul,
D.Lee,
C.B.Andersen,
K.Sebring,
K.Aertgeerts,
X.Zhou,
A.Tabatabaei,
M.Peters,
J.G.Breitenbucher.
Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2A) Inhibitors For the Treatment of Memory Disorders. J. Med. Chem. V. 60 2037 2017.
ISSN: ISSN 1520-4804
PubMed: 28165743
DOI: 10.1021/ACS.JMEDCHEM.6B01793
Page generated: Thu Aug 1 15:27:56 2024
|