Fluorine in PDB 5xkm: Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
Enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide:
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide, PDB code: 5xkm
was solved by
H.Oki,
M.Kondo,
G.Snell,
W.Lane,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
84.82 /
2.16
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
72.925,
89.768,
90.361,
107.31,
113.85,
89.84
|
R / Rfree (%)
|
20.2 /
25.6
|
Other elements in 5xkm:
The structure of Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
18;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
(pdb code 5xkm). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the
Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide, PDB code: 5xkm:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 1 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F2004
b:22.1
occ:1.00
|
F25
|
A:87R2004
|
0.0
|
22.1
|
1.0
|
C24
|
A:87R2004
|
1.4
|
23.4
|
1.0
|
F26
|
A:87R2004
|
2.2
|
25.0
|
1.0
|
F27
|
A:87R2004
|
2.2
|
25.9
|
1.0
|
O23
|
A:87R2004
|
2.3
|
22.3
|
1.0
|
C20
|
A:87R2004
|
2.8
|
21.9
|
1.0
|
C21
|
A:87R2004
|
2.9
|
19.9
|
1.0
|
CD1
|
A:LEU809
|
3.4
|
12.9
|
1.0
|
CG2
|
A:ILE866
|
3.5
|
18.3
|
1.0
|
CD1
|
A:ILE870
|
3.6
|
15.8
|
1.0
|
CD1
|
A:LEU770
|
3.8
|
14.1
|
1.0
|
C19
|
A:87R2004
|
3.8
|
21.2
|
1.0
|
CG
|
A:LEU809
|
3.9
|
13.7
|
1.0
|
C22
|
A:87R2004
|
4.1
|
19.3
|
1.0
|
CD2
|
A:LEU809
|
4.2
|
13.4
|
1.0
|
CD2
|
A:HIS773
|
4.7
|
19.2
|
1.0
|
CB
|
A:THR805
|
4.7
|
15.4
|
1.0
|
C18
|
A:87R2004
|
4.8
|
20.1
|
1.0
|
CG2
|
A:THR805
|
4.8
|
15.0
|
1.0
|
CG
|
A:HIS773
|
4.8
|
20.0
|
1.0
|
CG
|
A:LEU770
|
4.8
|
14.8
|
1.0
|
CB
|
A:LEU770
|
4.8
|
14.6
|
1.0
|
C17
|
A:87R2004
|
4.8
|
19.5
|
1.0
|
CA
|
A:LEU770
|
4.9
|
14.7
|
1.0
|
CB
|
A:HIS773
|
5.0
|
18.0
|
1.0
|
|
Fluorine binding site 2 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 2 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F2004
b:25.0
occ:1.00
|
F26
|
A:87R2004
|
0.0
|
25.0
|
1.0
|
C24
|
A:87R2004
|
1.4
|
23.4
|
1.0
|
F27
|
A:87R2004
|
2.2
|
25.9
|
1.0
|
F25
|
A:87R2004
|
2.2
|
22.1
|
1.0
|
O23
|
A:87R2004
|
2.3
|
22.3
|
1.0
|
C20
|
A:87R2004
|
2.7
|
21.9
|
1.0
|
C19
|
A:87R2004
|
3.0
|
21.2
|
1.0
|
CB
|
A:THR805
|
3.4
|
15.4
|
1.0
|
CG2
|
A:THR805
|
3.4
|
15.0
|
1.0
|
C21
|
A:87R2004
|
3.7
|
19.9
|
1.0
|
CG
|
A:LEU809
|
3.7
|
13.7
|
1.0
|
CA
|
A:THR805
|
3.7
|
15.6
|
1.0
|
O
|
A:THR805
|
3.8
|
17.3
|
1.0
|
CD1
|
A:LEU809
|
4.0
|
12.9
|
1.0
|
CD2
|
A:LEU809
|
4.0
|
13.4
|
1.0
|
C18
|
A:87R2004
|
4.1
|
20.1
|
1.0
|
C
|
A:THR805
|
4.2
|
16.4
|
1.0
|
CD1
|
A:ILE870
|
4.2
|
15.8
|
1.0
|
CB
|
A:ASP808
|
4.3
|
11.1
|
1.0
|
OD2
|
A:ASP808
|
4.4
|
9.9
|
1.0
|
C22
|
A:87R2004
|
4.6
|
19.3
|
1.0
|
OG1
|
A:THR805
|
4.7
|
14.4
|
1.0
|
O
|
A:THR768
|
4.7
|
12.2
|
1.0
|
CG
|
A:ASP808
|
4.8
|
11.1
|
1.0
|
C17
|
A:87R2004
|
4.8
|
19.5
|
1.0
|
|
Fluorine binding site 3 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 3 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F2004
b:25.9
occ:1.00
|
F27
|
A:87R2004
|
0.0
|
25.9
|
1.0
|
C24
|
A:87R2004
|
1.4
|
23.4
|
1.0
|
F26
|
A:87R2004
|
2.2
|
25.0
|
1.0
|
F25
|
A:87R2004
|
2.2
|
22.1
|
1.0
|
O23
|
A:87R2004
|
2.2
|
22.3
|
1.0
|
CG2
|
A:THR805
|
3.0
|
15.0
|
1.0
|
CB
|
A:HIS773
|
3.3
|
18.0
|
1.0
|
C20
|
A:87R2004
|
3.5
|
21.9
|
1.0
|
CG
|
A:HIS773
|
3.5
|
20.0
|
1.0
|
CB
|
A:THR805
|
3.6
|
15.4
|
1.0
|
CD2
|
A:HIS773
|
4.0
|
19.2
|
1.0
|
CD1
|
A:ILE870
|
4.0
|
15.8
|
1.0
|
ND1
|
A:HIS773
|
4.1
|
19.8
|
1.0
|
CD1
|
A:LEU770
|
4.1
|
14.1
|
1.0
|
CA
|
A:LEU770
|
4.2
|
14.7
|
1.0
|
C21
|
A:87R2004
|
4.2
|
19.9
|
1.0
|
C19
|
A:87R2004
|
4.3
|
21.2
|
1.0
|
O
|
A:ALA767
|
4.5
|
14.4
|
1.0
|
OG1
|
A:THR805
|
4.5
|
14.4
|
1.0
|
O
|
A:ASP769
|
4.6
|
13.8
|
1.0
|
CA
|
A:THR805
|
4.6
|
15.6
|
1.0
|
N
|
A:LEU770
|
4.6
|
13.9
|
1.0
|
CA
|
A:HIS773
|
4.7
|
17.7
|
1.0
|
NE2
|
A:HIS773
|
4.8
|
20.1
|
1.0
|
CB
|
A:LEU770
|
4.8
|
14.6
|
1.0
|
CE1
|
A:HIS773
|
4.8
|
19.4
|
1.0
|
C
|
A:ASP769
|
4.8
|
14.3
|
1.0
|
O
|
A:THR768
|
4.9
|
12.2
|
1.0
|
O
|
A:LEU770
|
5.0
|
15.7
|
1.0
|
|
Fluorine binding site 4 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 4 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F2003
b:25.2
occ:1.00
|
F25
|
B:87R2003
|
0.0
|
25.2
|
1.0
|
C24
|
B:87R2003
|
1.4
|
23.6
|
1.0
|
F27
|
B:87R2003
|
2.2
|
23.9
|
1.0
|
F26
|
B:87R2003
|
2.2
|
24.0
|
1.0
|
O23
|
B:87R2003
|
2.3
|
23.1
|
1.0
|
C20
|
B:87R2003
|
2.7
|
22.4
|
1.0
|
C21
|
B:87R2003
|
2.9
|
21.5
|
1.0
|
CG2
|
B:ILE866
|
3.3
|
17.5
|
1.0
|
CD1
|
B:LEU809
|
3.7
|
13.4
|
1.0
|
CD1
|
B:ILE870
|
3.8
|
19.6
|
1.0
|
CD1
|
B:LEU770
|
3.8
|
21.2
|
1.0
|
C19
|
B:87R2003
|
3.8
|
22.2
|
1.0
|
C22
|
B:87R2003
|
4.0
|
20.8
|
1.0
|
CG
|
B:LEU809
|
4.2
|
14.1
|
1.0
|
CD2
|
B:LEU809
|
4.3
|
13.7
|
1.0
|
CB
|
B:LEU770
|
4.6
|
20.5
|
1.0
|
CD2
|
B:HIS773
|
4.6
|
19.9
|
1.0
|
CA
|
B:LEU770
|
4.7
|
20.0
|
1.0
|
CG
|
B:LEU770
|
4.7
|
21.9
|
1.0
|
C18
|
B:87R2003
|
4.7
|
21.6
|
1.0
|
CB
|
B:ILE866
|
4.8
|
17.8
|
1.0
|
C17
|
B:87R2003
|
4.8
|
22.6
|
1.0
|
CG
|
B:HIS773
|
4.9
|
18.5
|
1.0
|
CG2
|
B:THR805
|
4.9
|
14.9
|
1.0
|
CB
|
B:THR805
|
4.9
|
15.3
|
1.0
|
|
Fluorine binding site 5 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 5 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F2003
b:24.0
occ:1.00
|
F26
|
B:87R2003
|
0.0
|
24.0
|
1.0
|
C24
|
B:87R2003
|
1.4
|
23.6
|
1.0
|
F27
|
B:87R2003
|
2.2
|
23.9
|
1.0
|
F25
|
B:87R2003
|
2.2
|
25.2
|
1.0
|
O23
|
B:87R2003
|
2.3
|
23.1
|
1.0
|
C20
|
B:87R2003
|
2.8
|
22.4
|
1.0
|
C19
|
B:87R2003
|
3.1
|
22.2
|
1.0
|
CG2
|
B:THR805
|
3.4
|
14.9
|
1.0
|
CB
|
B:THR805
|
3.4
|
15.3
|
1.0
|
C21
|
B:87R2003
|
3.7
|
21.5
|
1.0
|
CG
|
B:LEU809
|
3.9
|
14.1
|
1.0
|
CA
|
B:THR805
|
3.9
|
14.7
|
1.0
|
CD2
|
B:LEU809
|
4.1
|
13.7
|
1.0
|
CD1
|
B:LEU809
|
4.1
|
13.4
|
1.0
|
O
|
B:THR805
|
4.1
|
15.0
|
1.0
|
C18
|
B:87R2003
|
4.2
|
21.6
|
1.0
|
CD1
|
B:ILE870
|
4.2
|
19.6
|
1.0
|
C
|
B:THR805
|
4.4
|
15.3
|
1.0
|
CB
|
B:ASP808
|
4.5
|
12.9
|
1.0
|
O
|
B:THR768
|
4.6
|
17.3
|
1.0
|
OD2
|
B:ASP808
|
4.6
|
13.4
|
1.0
|
C22
|
B:87R2003
|
4.7
|
20.8
|
1.0
|
OG1
|
B:THR805
|
4.7
|
15.7
|
1.0
|
C17
|
B:87R2003
|
4.9
|
22.6
|
1.0
|
CG
|
B:ASP808
|
5.0
|
13.5
|
1.0
|
|
Fluorine binding site 6 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 6 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F2003
b:23.9
occ:1.00
|
F27
|
B:87R2003
|
0.0
|
23.9
|
1.0
|
C24
|
B:87R2003
|
1.4
|
23.6
|
1.0
|
F25
|
B:87R2003
|
2.2
|
25.2
|
1.0
|
F26
|
B:87R2003
|
2.2
|
24.0
|
1.0
|
O23
|
B:87R2003
|
2.2
|
23.1
|
1.0
|
CB
|
B:HIS773
|
3.2
|
18.9
|
1.0
|
CG2
|
B:THR805
|
3.3
|
14.9
|
1.0
|
CG
|
B:HIS773
|
3.5
|
18.5
|
1.0
|
C20
|
B:87R2003
|
3.5
|
22.4
|
1.0
|
CD2
|
B:HIS773
|
3.8
|
19.9
|
1.0
|
CB
|
B:THR805
|
3.9
|
15.3
|
1.0
|
CA
|
B:LEU770
|
3.9
|
20.0
|
1.0
|
CD1
|
B:ILE870
|
4.1
|
19.6
|
1.0
|
CD1
|
B:LEU770
|
4.2
|
21.2
|
1.0
|
ND1
|
B:HIS773
|
4.2
|
18.7
|
1.0
|
C21
|
B:87R2003
|
4.2
|
21.5
|
1.0
|
C19
|
B:87R2003
|
4.3
|
22.2
|
1.0
|
N
|
B:LEU770
|
4.5
|
19.1
|
1.0
|
CB
|
B:LEU770
|
4.5
|
20.5
|
1.0
|
O
|
B:ASP769
|
4.5
|
19.6
|
1.0
|
O
|
B:ALA767
|
4.6
|
16.7
|
1.0
|
NE2
|
B:HIS773
|
4.7
|
21.0
|
1.0
|
CA
|
B:HIS773
|
4.7
|
19.1
|
1.0
|
C
|
B:ASP769
|
4.7
|
19.0
|
1.0
|
O
|
B:THR768
|
4.8
|
17.3
|
1.0
|
O
|
B:LEU770
|
4.8
|
19.3
|
1.0
|
OG1
|
B:THR805
|
4.8
|
15.7
|
1.0
|
CE1
|
B:HIS773
|
4.9
|
20.3
|
1.0
|
C
|
B:LEU770
|
4.9
|
19.4
|
1.0
|
CA
|
B:THR805
|
5.0
|
14.7
|
1.0
|
|
Fluorine binding site 7 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 7 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F2003
b:28.2
occ:1.00
|
F25
|
C:87R2003
|
0.0
|
28.2
|
1.0
|
C24
|
C:87R2003
|
1.4
|
26.8
|
1.0
|
F27
|
C:87R2003
|
2.2
|
28.4
|
1.0
|
F26
|
C:87R2003
|
2.2
|
26.9
|
1.0
|
O23
|
C:87R2003
|
2.3
|
24.5
|
1.0
|
C20
|
C:87R2003
|
2.8
|
24.1
|
1.0
|
C21
|
C:87R2003
|
3.0
|
22.4
|
1.0
|
CG2
|
C:ILE866
|
3.3
|
22.8
|
1.0
|
CD1
|
C:LEU809
|
3.6
|
12.2
|
1.0
|
CD1
|
C:ILE870
|
3.6
|
17.1
|
1.0
|
CD1
|
C:LEU770
|
3.7
|
19.8
|
1.0
|
C19
|
C:87R2003
|
3.9
|
23.3
|
1.0
|
C22
|
C:87R2003
|
4.1
|
22.1
|
1.0
|
CG
|
C:LEU809
|
4.3
|
12.6
|
1.0
|
CD2
|
C:HIS773
|
4.4
|
17.0
|
1.0
|
CD2
|
C:LEU809
|
4.5
|
12.0
|
1.0
|
CG
|
C:HIS773
|
4.7
|
16.3
|
1.0
|
CA
|
C:LEU770
|
4.8
|
17.9
|
1.0
|
CB
|
C:LEU770
|
4.8
|
18.8
|
1.0
|
CB
|
C:THR805
|
4.8
|
14.0
|
1.0
|
CG
|
C:LEU770
|
4.8
|
20.9
|
1.0
|
CB
|
C:ILE866
|
4.8
|
23.3
|
1.0
|
CB
|
C:HIS773
|
4.8
|
16.5
|
1.0
|
C18
|
C:87R2003
|
4.9
|
23.3
|
1.0
|
CG2
|
C:THR805
|
4.9
|
13.2
|
1.0
|
C17
|
C:87R2003
|
5.0
|
22.9
|
1.0
|
|
Fluorine binding site 8 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 8 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F2003
b:26.9
occ:1.00
|
F26
|
C:87R2003
|
0.0
|
26.9
|
1.0
|
C24
|
C:87R2003
|
1.4
|
26.8
|
1.0
|
F27
|
C:87R2003
|
2.2
|
28.4
|
1.0
|
F25
|
C:87R2003
|
2.2
|
28.2
|
1.0
|
O23
|
C:87R2003
|
2.3
|
24.5
|
1.0
|
C20
|
C:87R2003
|
2.7
|
24.1
|
1.0
|
C19
|
C:87R2003
|
3.0
|
23.3
|
1.0
|
CB
|
C:THR805
|
3.5
|
14.0
|
1.0
|
CG2
|
C:THR805
|
3.5
|
13.2
|
1.0
|
C21
|
C:87R2003
|
3.6
|
22.4
|
1.0
|
CG
|
C:LEU809
|
3.9
|
12.6
|
1.0
|
CD1
|
C:LEU809
|
3.9
|
12.2
|
1.0
|
CA
|
C:THR805
|
3.9
|
13.7
|
1.0
|
O
|
C:THR805
|
4.0
|
13.4
|
1.0
|
C18
|
C:87R2003
|
4.1
|
23.3
|
1.0
|
CD2
|
C:LEU809
|
4.2
|
12.0
|
1.0
|
CD1
|
C:ILE870
|
4.3
|
17.1
|
1.0
|
C
|
C:THR805
|
4.4
|
13.6
|
1.0
|
CB
|
C:ASP808
|
4.4
|
12.4
|
1.0
|
O
|
C:THR768
|
4.5
|
14.3
|
1.0
|
OD2
|
C:ASP808
|
4.5
|
12.2
|
1.0
|
C22
|
C:87R2003
|
4.6
|
22.1
|
1.0
|
OG1
|
C:THR805
|
4.7
|
15.5
|
1.0
|
C17
|
C:87R2003
|
4.8
|
22.9
|
1.0
|
CG
|
C:ASP808
|
4.8
|
12.5
|
1.0
|
|
Fluorine binding site 9 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 9 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F2003
b:28.4
occ:1.00
|
F27
|
C:87R2003
|
0.0
|
28.4
|
1.0
|
C24
|
C:87R2003
|
1.4
|
26.8
|
1.0
|
F25
|
C:87R2003
|
2.2
|
28.2
|
1.0
|
F26
|
C:87R2003
|
2.2
|
26.9
|
1.0
|
O23
|
C:87R2003
|
2.2
|
24.5
|
1.0
|
CB
|
C:HIS773
|
3.2
|
16.5
|
1.0
|
CG2
|
C:THR805
|
3.2
|
13.2
|
1.0
|
C20
|
C:87R2003
|
3.5
|
24.1
|
1.0
|
CG
|
C:HIS773
|
3.5
|
16.3
|
1.0
|
CB
|
C:THR805
|
3.8
|
14.0
|
1.0
|
CD2
|
C:HIS773
|
3.9
|
17.0
|
1.0
|
CA
|
C:LEU770
|
4.1
|
17.9
|
1.0
|
CD1
|
C:ILE870
|
4.2
|
17.1
|
1.0
|
ND1
|
C:HIS773
|
4.2
|
17.1
|
1.0
|
CD1
|
C:LEU770
|
4.3
|
19.8
|
1.0
|
C21
|
C:87R2003
|
4.3
|
22.4
|
1.0
|
C19
|
C:87R2003
|
4.3
|
23.3
|
1.0
|
O
|
C:ASP769
|
4.4
|
17.3
|
1.0
|
O
|
C:ALA767
|
4.4
|
15.9
|
1.0
|
N
|
C:LEU770
|
4.5
|
16.5
|
1.0
|
C
|
C:ASP769
|
4.6
|
16.6
|
1.0
|
CA
|
C:HIS773
|
4.6
|
18.1
|
1.0
|
O
|
C:THR768
|
4.7
|
14.3
|
1.0
|
OG1
|
C:THR805
|
4.7
|
15.5
|
1.0
|
NE2
|
C:HIS773
|
4.7
|
18.9
|
1.0
|
CB
|
C:LEU770
|
4.8
|
18.8
|
1.0
|
O
|
C:LEU770
|
4.8
|
17.4
|
1.0
|
CE1
|
C:HIS773
|
4.9
|
18.0
|
1.0
|
CA
|
C:THR805
|
4.9
|
13.7
|
1.0
|
C
|
C:LEU770
|
4.9
|
17.5
|
1.0
|
C
|
C:THR768
|
4.9
|
15.1
|
1.0
|
|
Fluorine binding site 10 out
of 18 in 5xkm
Go back to
Fluorine Binding Sites List in 5xkm
Fluorine binding site 10 out
of 18 in the Crystal Structure of Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide
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 Human Phosphodiesterase 2A in Complex with 6- Methyl-N-(1-(4-(Trifluoromethoxy)Phenyl)Propyl)Pyrazolo[1,5- A]Pyrimidine-3-Carboxamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F2004
b:27.9
occ:1.00
|
F25
|
D:87R2004
|
0.0
|
27.9
|
1.0
|
C24
|
D:87R2004
|
1.4
|
28.6
|
1.0
|
F26
|
D:87R2004
|
2.2
|
32.7
|
1.0
|
F27
|
D:87R2004
|
2.2
|
31.5
|
1.0
|
O23
|
D:87R2004
|
2.3
|
26.7
|
1.0
|
C20
|
D:87R2004
|
2.7
|
24.6
|
1.0
|
C21
|
D:87R2004
|
2.8
|
22.5
|
1.0
|
CD1
|
D:LEU809
|
3.5
|
14.3
|
1.0
|
CG2
|
D:ILE866
|
3.6
|
21.8
|
1.0
|
CD1
|
D:LEU770
|
3.6
|
12.0
|
1.0
|
C19
|
D:87R2004
|
3.8
|
23.6
|
1.0
|
CD1
|
D:ILE870
|
3.9
|
15.4
|
1.0
|
CG
|
D:LEU809
|
3.9
|
14.7
|
1.0
|
C22
|
D:87R2004
|
4.0
|
21.7
|
1.0
|
CD2
|
D:LEU809
|
4.0
|
15.2
|
1.0
|
C18
|
D:87R2004
|
4.7
|
23.4
|
1.0
|
CG
|
D:LEU770
|
4.7
|
12.0
|
1.0
|
CB
|
D:LEU770
|
4.7
|
12.7
|
1.0
|
CD2
|
D:HIS773
|
4.7
|
14.2
|
1.0
|
CB
|
D:THR805
|
4.7
|
13.0
|
1.0
|
C17
|
D:87R2004
|
4.8
|
22.0
|
1.0
|
CG2
|
D:THR805
|
4.8
|
13.4
|
1.0
|
CA
|
D:LEU770
|
4.8
|
13.2
|
1.0
|
CG
|
D:HIS773
|
4.9
|
15.0
|
1.0
|
|
Reference:
S.Mikami,
S.Sasaki,
Y.Asano,
O.Ujikawa,
S.Fukumoto,
K.Nakashima,
H.Oki,
N.Kamiguchi,
H.Imada,
H.Iwashita,
T.Taniguchi.
Discovery of An Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series For the Treatment of Cognitive Disorders. J. Med. Chem. V. 60 7658 2017.
ISSN: ISSN 1520-4804
PubMed: 28759228
DOI: 10.1021/ACS.JMEDCHEM.7B00709
Page generated: Thu Aug 1 16:54:51 2024
|