Fluorine in PDB 5sib: Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
Enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine:
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine, PDB code: 5sib
was solved by
C.Joseph,
J.Benz,
A.Flohr,
K.Groebke-Zbinden,
M.G.Rudolph,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
43.73 /
2.54
|
Space group
|
H 3
|
Cell size a, b, c (Å), α, β, γ (°)
|
135.556,
135.556,
235.636,
90,
90,
120
|
R / Rfree (%)
|
17.2 /
24.9
|
Other elements in 5sib:
The structure of Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine 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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
(pdb code 5sib). 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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine, PDB code: 5sib:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F803
b:46.5
occ:1.00
|
F12
|
A:JNU803
|
0.0
|
46.5
|
1.0
|
C11
|
A:JNU803
|
1.3
|
45.5
|
1.0
|
F14
|
A:JNU803
|
2.2
|
57.0
|
1.0
|
F13
|
A:JNU803
|
2.2
|
42.0
|
1.0
|
C08
|
A:JNU803
|
2.3
|
41.8
|
1.0
|
C07
|
A:JNU803
|
2.9
|
44.6
|
1.0
|
C10
|
A:JNU803
|
3.0
|
44.0
|
1.0
|
OG
|
A:SER677
|
3.3
|
66.3
|
1.0
|
CD1
|
A:ILE692
|
3.3
|
52.4
|
1.0
|
CB
|
A:SER677
|
3.5
|
57.6
|
1.0
|
N09
|
A:JNU803
|
3.5
|
43.6
|
1.0
|
CG1
|
A:VAL678
|
3.8
|
45.0
|
1.0
|
O
|
A:HOH935
|
4.0
|
30.5
|
1.0
|
O
|
A:HOH937
|
4.0
|
35.7
|
1.0
|
O
|
A:LEU675
|
4.0
|
43.8
|
1.0
|
N06
|
A:JNU803
|
4.1
|
42.1
|
1.0
|
C
|
A:SER677
|
4.3
|
48.5
|
1.0
|
N
|
A:VAL678
|
4.3
|
44.5
|
1.0
|
CA
|
A:SER677
|
4.3
|
50.1
|
1.0
|
OH
|
A:TYR524
|
4.3
|
35.9
|
1.0
|
C05
|
A:JNU803
|
4.4
|
40.6
|
1.0
|
N
|
A:SER677
|
4.6
|
43.0
|
1.0
|
C
|
A:LEU675
|
4.7
|
43.0
|
1.0
|
CG1
|
A:ILE692
|
4.7
|
45.9
|
1.0
|
O
|
A:SER677
|
4.8
|
45.5
|
1.0
|
CA
|
A:LEU675
|
4.9
|
41.3
|
1.0
|
CB
|
A:VAL678
|
4.9
|
44.7
|
1.0
|
CZ
|
A:TYR524
|
5.0
|
36.5
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F803
b:42.0
occ:1.00
|
F13
|
A:JNU803
|
0.0
|
42.0
|
1.0
|
C11
|
A:JNU803
|
1.3
|
45.5
|
1.0
|
F14
|
A:JNU803
|
2.1
|
57.0
|
1.0
|
F12
|
A:JNU803
|
2.2
|
46.5
|
1.0
|
C08
|
A:JNU803
|
2.3
|
41.8
|
1.0
|
O
|
A:LEU675
|
3.0
|
43.8
|
1.0
|
N09
|
A:JNU803
|
3.1
|
43.6
|
1.0
|
C07
|
A:JNU803
|
3.2
|
44.6
|
1.0
|
CD2
|
A:LEU675
|
3.4
|
44.9
|
1.0
|
CA
|
A:LEU675
|
3.4
|
41.3
|
1.0
|
CG1
|
A:VAL678
|
3.5
|
45.0
|
1.0
|
CB
|
A:LEU675
|
3.6
|
41.4
|
1.0
|
C
|
A:LEU675
|
3.6
|
43.0
|
1.0
|
CE2
|
A:PHE729
|
3.8
|
39.5
|
1.0
|
C10
|
A:JNU803
|
3.9
|
44.0
|
1.0
|
CZ
|
A:PHE729
|
4.1
|
40.0
|
1.0
|
CG
|
A:LEU675
|
4.1
|
43.0
|
1.0
|
C05
|
A:JNU803
|
4.2
|
40.6
|
1.0
|
N06
|
A:JNU803
|
4.3
|
42.1
|
1.0
|
O
|
A:HOH935
|
4.3
|
30.5
|
1.0
|
CG2
|
A:VAL678
|
4.4
|
42.1
|
1.0
|
CB
|
A:VAL678
|
4.5
|
44.7
|
1.0
|
N
|
A:VAL678
|
4.5
|
44.5
|
1.0
|
N
|
A:LEU675
|
4.8
|
42.3
|
1.0
|
O
|
A:ASP674
|
4.8
|
39.7
|
1.0
|
CB
|
A:SER677
|
4.8
|
57.6
|
1.0
|
N
|
A:SER677
|
4.9
|
43.0
|
1.0
|
N
|
A:CYS676
|
4.9
|
41.9
|
1.0
|
CD2
|
A:PHE729
|
4.9
|
41.9
|
1.0
|
CD1
|
A:LEU675
|
5.0
|
42.7
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F803
b:57.0
occ:1.00
|
F14
|
A:JNU803
|
0.0
|
57.0
|
1.0
|
C11
|
A:JNU803
|
1.3
|
45.5
|
1.0
|
F13
|
A:JNU803
|
2.1
|
42.0
|
1.0
|
F12
|
A:JNU803
|
2.2
|
46.5
|
1.0
|
C08
|
A:JNU803
|
2.3
|
41.8
|
1.0
|
N09
|
A:JNU803
|
2.7
|
43.6
|
1.0
|
O
|
A:HOH932
|
3.2
|
43.2
|
1.0
|
O
|
A:HOH935
|
3.4
|
30.5
|
1.0
|
OH
|
A:TYR524
|
3.4
|
35.9
|
1.0
|
C07
|
A:JNU803
|
3.6
|
44.6
|
1.0
|
CD2
|
A:LEU675
|
3.7
|
44.9
|
1.0
|
CA
|
A:LEU675
|
3.8
|
41.3
|
1.0
|
O
|
A:ASP674
|
3.8
|
39.7
|
1.0
|
C05
|
A:JNU803
|
4.0
|
40.6
|
1.0
|
O
|
A:LEU675
|
4.1
|
43.8
|
1.0
|
CD1
|
A:ILE692
|
4.1
|
52.4
|
1.0
|
C
|
A:LEU675
|
4.3
|
43.0
|
1.0
|
CZ
|
A:TYR524
|
4.3
|
36.5
|
1.0
|
N06
|
A:JNU803
|
4.4
|
42.1
|
1.0
|
C10
|
A:JNU803
|
4.5
|
44.0
|
1.0
|
CB
|
A:LEU675
|
4.5
|
41.4
|
1.0
|
CB
|
A:SER677
|
4.6
|
57.6
|
1.0
|
C
|
A:ASP674
|
4.6
|
37.7
|
1.0
|
N
|
A:LEU675
|
4.7
|
42.3
|
1.0
|
CG
|
A:LEU675
|
4.7
|
43.0
|
1.0
|
CE2
|
A:TYR524
|
4.8
|
35.0
|
1.0
|
OG
|
A:SER677
|
4.9
|
66.3
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F803
b:49.4
occ:1.00
|
F12
|
B:JNU803
|
0.0
|
49.4
|
1.0
|
C11
|
B:JNU803
|
1.3
|
45.0
|
1.0
|
F14
|
B:JNU803
|
2.2
|
45.6
|
1.0
|
F13
|
B:JNU803
|
2.2
|
45.4
|
1.0
|
C08
|
B:JNU803
|
2.3
|
41.5
|
1.0
|
C07
|
B:JNU803
|
2.9
|
41.2
|
1.0
|
C10
|
B:JNU803
|
3.0
|
44.5
|
1.0
|
CD1
|
B:ILE692
|
3.1
|
51.8
|
1.0
|
OG
|
B:SER677
|
3.2
|
56.4
|
1.0
|
N09
|
B:JNU803
|
3.5
|
39.6
|
1.0
|
CB
|
B:SER677
|
3.5
|
48.4
|
1.0
|
CG1
|
B:VAL678
|
3.7
|
41.2
|
1.0
|
OH
|
B:TYR524
|
4.0
|
42.6
|
1.0
|
O
|
B:HOH924
|
4.1
|
31.7
|
1.0
|
N06
|
B:JNU803
|
4.1
|
39.5
|
1.0
|
O
|
B:LEU675
|
4.2
|
37.4
|
1.0
|
N
|
B:VAL678
|
4.2
|
46.5
|
1.0
|
CA
|
B:SER677
|
4.3
|
47.6
|
1.0
|
C
|
B:SER677
|
4.3
|
50.6
|
1.0
|
C05
|
B:JNU803
|
4.4
|
39.9
|
1.0
|
N
|
B:SER677
|
4.5
|
43.1
|
1.0
|
CG1
|
B:ILE692
|
4.5
|
54.2
|
1.0
|
C
|
B:LEU675
|
4.7
|
34.2
|
1.0
|
CZ
|
B:TYR524
|
4.8
|
44.1
|
1.0
|
CA
|
B:LEU675
|
4.8
|
34.0
|
1.0
|
CB
|
B:VAL678
|
4.9
|
44.4
|
1.0
|
O
|
B:SER677
|
4.9
|
63.6
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F803
b:45.4
occ:1.00
|
F13
|
B:JNU803
|
0.0
|
45.4
|
1.0
|
C11
|
B:JNU803
|
1.3
|
45.0
|
1.0
|
F12
|
B:JNU803
|
2.2
|
49.4
|
1.0
|
F14
|
B:JNU803
|
2.2
|
45.6
|
1.0
|
C08
|
B:JNU803
|
2.3
|
41.5
|
1.0
|
O
|
B:LEU675
|
3.1
|
37.4
|
1.0
|
N09
|
B:JNU803
|
3.1
|
39.6
|
1.0
|
C07
|
B:JNU803
|
3.3
|
41.2
|
1.0
|
CG1
|
B:VAL678
|
3.3
|
41.2
|
1.0
|
CD2
|
B:LEU675
|
3.3
|
37.8
|
1.0
|
CA
|
B:LEU675
|
3.4
|
34.0
|
1.0
|
CB
|
B:LEU675
|
3.5
|
36.8
|
1.0
|
C
|
B:LEU675
|
3.6
|
34.2
|
1.0
|
C10
|
B:JNU803
|
3.9
|
44.5
|
1.0
|
CE2
|
B:PHE729
|
3.9
|
37.9
|
1.0
|
CG
|
B:LEU675
|
3.9
|
37.1
|
1.0
|
CZ
|
B:PHE729
|
4.1
|
37.6
|
1.0
|
C05
|
B:JNU803
|
4.2
|
39.9
|
1.0
|
N06
|
B:JNU803
|
4.3
|
39.5
|
1.0
|
CG2
|
B:VAL678
|
4.3
|
46.3
|
1.0
|
CB
|
B:VAL678
|
4.3
|
44.4
|
1.0
|
N
|
B:VAL678
|
4.4
|
46.5
|
1.0
|
O
|
B:HOH919
|
4.5
|
38.5
|
1.0
|
CD1
|
B:LEU675
|
4.6
|
42.7
|
1.0
|
N
|
B:SER677
|
4.7
|
43.1
|
1.0
|
N
|
B:LEU675
|
4.7
|
33.3
|
1.0
|
N
|
B:CYS676
|
4.8
|
38.0
|
1.0
|
O
|
B:ASP674
|
4.8
|
37.5
|
1.0
|
OG
|
B:SER677
|
4.9
|
56.4
|
1.0
|
CB
|
B:SER677
|
4.9
|
48.4
|
1.0
|
CA
|
B:VAL678
|
5.0
|
44.5
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F803
b:45.6
occ:1.00
|
F14
|
B:JNU803
|
0.0
|
45.6
|
1.0
|
C11
|
B:JNU803
|
1.3
|
45.0
|
1.0
|
F12
|
B:JNU803
|
2.2
|
49.4
|
1.0
|
C08
|
B:JNU803
|
2.2
|
41.5
|
1.0
|
F13
|
B:JNU803
|
2.2
|
45.4
|
1.0
|
N09
|
B:JNU803
|
2.6
|
39.6
|
1.0
|
O
|
B:HOH919
|
3.0
|
38.5
|
1.0
|
O
|
B:HOH944
|
3.1
|
31.3
|
1.0
|
OH
|
B:TYR524
|
3.1
|
42.6
|
1.0
|
C07
|
B:JNU803
|
3.5
|
41.2
|
1.0
|
CD2
|
B:LEU675
|
3.6
|
37.8
|
1.0
|
O
|
B:ASP674
|
3.9
|
37.5
|
1.0
|
C05
|
B:JNU803
|
3.9
|
39.9
|
1.0
|
CA
|
B:LEU675
|
3.9
|
34.0
|
1.0
|
CD1
|
B:ILE692
|
4.0
|
51.8
|
1.0
|
CZ
|
B:TYR524
|
4.0
|
44.1
|
1.0
|
N06
|
B:JNU803
|
4.3
|
39.5
|
1.0
|
C10
|
B:JNU803
|
4.4
|
44.5
|
1.0
|
O
|
B:LEU675
|
4.5
|
37.4
|
1.0
|
C
|
B:LEU675
|
4.5
|
34.2
|
1.0
|
CE2
|
B:TYR524
|
4.5
|
39.3
|
1.0
|
CB
|
B:LEU675
|
4.6
|
36.8
|
1.0
|
CG
|
B:LEU675
|
4.7
|
37.1
|
1.0
|
C
|
B:ASP674
|
4.8
|
33.5
|
1.0
|
CB
|
B:SER677
|
4.8
|
48.4
|
1.0
|
N
|
B:LEU675
|
4.9
|
33.3
|
1.0
|
OG
|
B:SER677
|
4.9
|
56.4
|
1.0
|
CG1
|
B:ILE692
|
5.0
|
54.2
|
1.0
|
CE1
|
B:TYR524
|
5.0
|
39.4
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F803
b:42.3
occ:1.00
|
F12
|
C:JNU803
|
0.0
|
42.3
|
1.0
|
C11
|
C:JNU803
|
1.3
|
44.6
|
1.0
|
F13
|
C:JNU803
|
2.1
|
59.9
|
1.0
|
F14
|
C:JNU803
|
2.2
|
48.8
|
1.0
|
C08
|
C:JNU803
|
2.3
|
40.0
|
1.0
|
OG
|
C:SER677
|
2.6
|
76.4
|
1.0
|
C07
|
C:JNU803
|
2.8
|
45.8
|
1.0
|
C10
|
C:JNU803
|
3.0
|
49.2
|
1.0
|
CD1
|
C:ILE692
|
3.2
|
49.4
|
1.0
|
N09
|
C:JNU803
|
3.5
|
40.8
|
1.0
|
CB
|
C:SER677
|
3.6
|
56.8
|
1.0
|
CG1
|
C:VAL678
|
3.7
|
41.2
|
1.0
|
OH
|
C:TYR524
|
4.1
|
43.4
|
1.0
|
O
|
C:HOH916
|
4.1
|
45.4
|
1.0
|
N06
|
C:JNU803
|
4.1
|
43.8
|
1.0
|
N
|
C:VAL678
|
4.2
|
45.9
|
1.0
|
O
|
C:HOH943
|
4.2
|
39.2
|
1.0
|
C
|
C:SER677
|
4.2
|
49.2
|
1.0
|
O
|
C:LEU675
|
4.2
|
35.0
|
1.0
|
CA
|
C:SER677
|
4.3
|
56.0
|
1.0
|
C05
|
C:JNU803
|
4.4
|
42.8
|
1.0
|
CG1
|
C:ILE692
|
4.6
|
52.7
|
1.0
|
N
|
C:SER677
|
4.6
|
49.8
|
1.0
|
CZ
|
C:TYR524
|
4.7
|
41.6
|
1.0
|
C
|
C:LEU675
|
4.8
|
38.3
|
1.0
|
O
|
C:SER677
|
4.8
|
50.1
|
1.0
|
CB
|
C:VAL678
|
4.8
|
43.0
|
1.0
|
CA
|
C:VAL678
|
4.9
|
46.0
|
1.0
|
CA
|
C:LEU675
|
4.9
|
40.4
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F803
b:59.9
occ:1.00
|
F13
|
C:JNU803
|
0.0
|
59.9
|
1.0
|
C11
|
C:JNU803
|
1.3
|
44.6
|
1.0
|
F12
|
C:JNU803
|
2.1
|
42.3
|
1.0
|
F14
|
C:JNU803
|
2.1
|
48.8
|
1.0
|
C08
|
C:JNU803
|
2.3
|
40.0
|
1.0
|
N09
|
C:JNU803
|
3.1
|
40.8
|
1.0
|
O
|
C:LEU675
|
3.1
|
35.0
|
1.0
|
CA
|
C:LEU675
|
3.3
|
40.4
|
1.0
|
CD2
|
C:LEU675
|
3.4
|
43.3
|
1.0
|
CG1
|
C:VAL678
|
3.4
|
41.2
|
1.0
|
C07
|
C:JNU803
|
3.4
|
45.8
|
1.0
|
C
|
C:LEU675
|
3.6
|
38.3
|
1.0
|
CB
|
C:LEU675
|
3.6
|
42.5
|
1.0
|
C10
|
C:JNU803
|
4.0
|
49.2
|
1.0
|
CE2
|
C:PHE729
|
4.0
|
41.6
|
1.0
|
CG
|
C:LEU675
|
4.1
|
46.9
|
1.0
|
O
|
C:HOH916
|
4.2
|
45.4
|
1.0
|
C05
|
C:JNU803
|
4.2
|
42.8
|
1.0
|
CZ
|
C:PHE729
|
4.3
|
39.5
|
1.0
|
OG
|
C:SER677
|
4.3
|
76.4
|
1.0
|
N
|
C:VAL678
|
4.3
|
45.9
|
1.0
|
N06
|
C:JNU803
|
4.4
|
43.8
|
1.0
|
CB
|
C:VAL678
|
4.4
|
43.0
|
1.0
|
CG2
|
C:VAL678
|
4.4
|
43.7
|
1.0
|
O
|
C:ASP674
|
4.6
|
46.3
|
1.0
|
N
|
C:LEU675
|
4.7
|
40.5
|
1.0
|
N
|
C:CYS676
|
4.8
|
40.8
|
1.0
|
N
|
C:SER677
|
4.8
|
49.8
|
1.0
|
CB
|
C:SER677
|
4.9
|
56.8
|
1.0
|
O
|
C:HOH923
|
4.9
|
36.9
|
1.0
|
CD1
|
C:LEU675
|
4.9
|
48.0
|
1.0
|
C
|
C:SER677
|
4.9
|
49.2
|
1.0
|
OH
|
C:TYR524
|
5.0
|
43.4
|
1.0
|
CA
|
C:VAL678
|
5.0
|
46.0
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F803
b:48.8
occ:1.00
|
F14
|
C:JNU803
|
0.0
|
48.8
|
1.0
|
C11
|
C:JNU803
|
1.3
|
44.6
|
1.0
|
F13
|
C:JNU803
|
2.1
|
59.9
|
1.0
|
F12
|
C:JNU803
|
2.2
|
42.3
|
1.0
|
C08
|
C:JNU803
|
2.2
|
40.0
|
1.0
|
N09
|
C:JNU803
|
2.7
|
40.8
|
1.0
|
O
|
C:HOH923
|
3.1
|
36.9
|
1.0
|
OH
|
C:TYR524
|
3.2
|
43.4
|
1.0
|
C07
|
C:JNU803
|
3.5
|
45.8
|
1.0
|
O
|
C:HOH916
|
3.6
|
45.4
|
1.0
|
CD2
|
C:LEU675
|
3.9
|
43.3
|
1.0
|
O
|
C:ASP674
|
3.9
|
46.3
|
1.0
|
C05
|
C:JNU803
|
3.9
|
42.8
|
1.0
|
CD1
|
C:ILE692
|
4.0
|
49.4
|
1.0
|
CZ
|
C:TYR524
|
4.0
|
41.6
|
1.0
|
CA
|
C:LEU675
|
4.1
|
40.4
|
1.0
|
OG
|
C:SER677
|
4.3
|
76.4
|
1.0
|
CE2
|
C:TYR524
|
4.3
|
38.5
|
1.0
|
N06
|
C:JNU803
|
4.3
|
43.8
|
1.0
|
C10
|
C:JNU803
|
4.4
|
49.2
|
1.0
|
O
|
C:LEU675
|
4.5
|
35.0
|
1.0
|
C
|
C:LEU675
|
4.6
|
38.3
|
1.0
|
CB
|
C:SER677
|
4.8
|
56.8
|
1.0
|
C
|
C:ASP674
|
4.8
|
41.5
|
1.0
|
CB
|
C:LEU675
|
4.9
|
42.5
|
1.0
|
CG1
|
C:ILE692
|
4.9
|
52.7
|
1.0
|
N
|
C:LEU675
|
4.9
|
40.5
|
1.0
|
CG
|
C:LEU675
|
5.0
|
46.9
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 5sib
Go back to
Fluorine Binding Sites List in 5sib
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Phosphodiesterase 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine
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 10 in Complex with 3- Methyl-6-[2-(2-Methyl-5-Pyrrolidin-1-Yl-1,2,4-Triazol-3-Yl)Ethyl]-2- (Trifluoromethyl)Imidazo[1,2-B]Pyridazine within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F803
b:69.9
occ:1.00
|
F12
|
D:JNU803
|
0.0
|
69.9
|
1.0
|
C11
|
D:JNU803
|
1.3
|
70.5
|
1.0
|
F13
|
D:JNU803
|
2.2
|
81.9
|
1.0
|
F14
|
D:JNU803
|
2.2
|
81.0
|
1.0
|
C08
|
D:JNU803
|
2.3
|
65.3
|
1.0
|
OG
|
D:SER677
|
2.6
|
78.7
|
1.0
|
C07
|
D:JNU803
|
2.8
|
65.2
|
1.0
|
C10
|
D:JNU803
|
2.9
|
71.5
|
1.0
|
CD1
|
D:ILE692
|
3.3
|
67.9
|
1.0
|
N09
|
D:JNU803
|
3.6
|
60.3
|
1.0
|
CG1
|
D:VAL678
|
3.7
|
73.4
|
1.0
|
O
|
D:HOH910
|
3.8
|
47.1
|
1.0
|
CB
|
D:SER677
|
3.9
|
69.4
|
1.0
|
O
|
D:LEU675
|
4.0
|
59.9
|
1.0
|
N06
|
D:JNU803
|
4.1
|
63.1
|
1.0
|
N
|
D:VAL678
|
4.1
|
67.3
|
1.0
|
O
|
D:HOH917
|
4.1
|
50.7
|
1.0
|
C
|
D:SER677
|
4.2
|
68.6
|
1.0
|
OH
|
D:TYR524
|
4.3
|
62.3
|
1.0
|
CA
|
D:SER677
|
4.4
|
72.9
|
1.0
|
C05
|
D:JNU803
|
4.5
|
59.0
|
1.0
|
N
|
D:SER677
|
4.6
|
71.0
|
1.0
|
O
|
D:SER677
|
4.7
|
70.5
|
1.0
|
C
|
D:LEU675
|
4.7
|
62.0
|
1.0
|
CG1
|
D:ILE692
|
4.7
|
67.4
|
1.0
|
CB
|
D:VAL678
|
4.8
|
65.3
|
1.0
|
CA
|
D:VAL678
|
4.9
|
64.4
|
1.0
|
CZ
|
D:TYR524
|
4.9
|
58.8
|
1.0
|
CA
|
D:LEU675
|
4.9
|
65.8
|
1.0
|
|
Reference:
A.Flohr,
D.Schlatter,
B.Kuhn,
M.G.Rudolph.
Crystal Structure of A Human Phosphodiesterase 10 Complex To Be Published.
Page generated: Thu Aug 1 14:22:59 2024
|