Zinc in PDB 4c1i: Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Enzymatic activity of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
All present enzymatic activity of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System:
3.1.4.17;
Protein crystallography data
The structure of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System, PDB code: 4c1i
was solved by
M.Jorgensen,
J.Kehler,
M.Langgard,
N.Svenstrup,
L.Tagmose,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
18.47 /
2.40
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.050,
81.810,
93.340,
110.16,
95.66,
93.21
|
R / Rfree (%)
|
22.489 /
28.66
|
Other elements in 4c1i:
The structure of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System also contains other interesting chemical elements:
Zinc Binding Sites:
The binding sites of Zinc atom in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
(pdb code 4c1i). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the
Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System, PDB code: 4c1i:
Jump to Zinc binding site number:
1;
2;
3;
4;
Zinc binding site 1 out
of 4 in 4c1i
Go back to
Zinc Binding Sites List in 4c1i
Zinc binding site 1 out
of 4 in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1907
b:18.0
occ:1.00
|
OD2
|
A:ASP697
|
2.0
|
17.0
|
1.0
|
OD1
|
A:ASP808
|
2.0
|
18.9
|
1.0
|
O
|
A:HOH2031
|
2.1
|
16.5
|
1.0
|
NE2
|
A:HIS696
|
2.1
|
16.9
|
1.0
|
NE2
|
A:HIS660
|
2.2
|
16.4
|
1.0
|
O
|
A:HOH2026
|
2.4
|
19.2
|
1.0
|
CG
|
A:ASP808
|
3.0
|
19.2
|
1.0
|
CE1
|
A:HIS660
|
3.0
|
16.1
|
1.0
|
CE1
|
A:HIS696
|
3.1
|
16.9
|
1.0
|
CD2
|
A:HIS696
|
3.1
|
16.7
|
1.0
|
CG
|
A:ASP697
|
3.1
|
16.5
|
1.0
|
CD2
|
A:HIS660
|
3.2
|
16.2
|
1.0
|
OD2
|
A:ASP808
|
3.3
|
19.5
|
1.0
|
OD1
|
A:ASP697
|
3.7
|
16.5
|
1.0
|
O
|
A:HOH2025
|
4.0
|
16.2
|
1.0
|
MG
|
A:MG1908
|
4.0
|
16.6
|
1.0
|
O
|
A:HOH2024
|
4.1
|
14.2
|
1.0
|
ND1
|
A:HIS660
|
4.2
|
16.1
|
1.0
|
ND1
|
A:HIS696
|
4.2
|
17.1
|
1.0
|
CD2
|
A:HIS656
|
4.2
|
16.4
|
1.0
|
CG
|
A:HIS696
|
4.2
|
16.7
|
1.0
|
CG
|
A:HIS660
|
4.3
|
16.3
|
1.0
|
CB
|
A:ASP697
|
4.4
|
16.6
|
1.0
|
NE2
|
A:HIS656
|
4.4
|
16.6
|
1.0
|
CB
|
A:ASP808
|
4.4
|
19.1
|
1.0
|
O
|
A:HOH2030
|
4.8
|
16.4
|
1.0
|
CA
|
A:ASP808
|
4.8
|
19.0
|
1.0
|
O
|
A:ASP808
|
4.9
|
18.2
|
1.0
|
CG2
|
A:VAL664
|
4.9
|
15.7
|
1.0
|
|
Zinc binding site 2 out
of 4 in 4c1i
Go back to
Zinc Binding Sites List in 4c1i
Zinc binding site 2 out
of 4 in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1901
b:20.6
occ:1.00
|
OD2
|
B:ASP697
|
2.0
|
19.4
|
1.0
|
OD1
|
B:ASP808
|
2.0
|
19.4
|
1.0
|
O
|
B:HOH2026
|
2.1
|
17.8
|
1.0
|
NE2
|
B:HIS696
|
2.1
|
18.1
|
1.0
|
NE2
|
B:HIS660
|
2.2
|
19.9
|
1.0
|
CG
|
B:ASP808
|
3.0
|
19.2
|
1.0
|
CD2
|
B:HIS696
|
3.1
|
17.6
|
1.0
|
CE1
|
B:HIS660
|
3.1
|
19.9
|
1.0
|
CG
|
B:ASP697
|
3.1
|
18.3
|
1.0
|
CE1
|
B:HIS696
|
3.2
|
17.7
|
1.0
|
CD2
|
B:HIS660
|
3.2
|
19.9
|
1.0
|
OD2
|
B:ASP808
|
3.4
|
19.6
|
1.0
|
OD1
|
B:ASP697
|
3.6
|
17.6
|
1.0
|
MG
|
B:MG1902
|
3.8
|
16.5
|
1.0
|
O
|
B:HOH2018
|
3.9
|
16.9
|
1.0
|
O
|
B:HOH2021
|
3.9
|
16.7
|
1.0
|
CD2
|
B:HIS656
|
4.0
|
22.2
|
1.0
|
NE2
|
B:HIS656
|
4.1
|
22.4
|
1.0
|
CG
|
B:HIS696
|
4.2
|
17.4
|
1.0
|
ND1
|
B:HIS696
|
4.2
|
17.5
|
1.0
|
ND1
|
B:HIS660
|
4.3
|
19.9
|
1.0
|
CG
|
B:HIS660
|
4.3
|
19.6
|
1.0
|
CB
|
B:ASP697
|
4.3
|
18.0
|
1.0
|
CB
|
B:ASP808
|
4.4
|
18.9
|
1.0
|
O
|
B:HOH2025
|
4.5
|
15.7
|
1.0
|
CA
|
B:ASP808
|
4.9
|
18.6
|
1.0
|
|
Zinc binding site 3 out
of 4 in 4c1i
Go back to
Zinc Binding Sites List in 4c1i
Zinc binding site 3 out
of 4 in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn1901
b:21.6
occ:1.00
|
OD2
|
C:ASP697
|
2.0
|
19.1
|
1.0
|
OD1
|
C:ASP808
|
2.0
|
19.6
|
1.0
|
O
|
C:HOH2026
|
2.1
|
21.2
|
1.0
|
NE2
|
C:HIS660
|
2.2
|
19.2
|
1.0
|
NE2
|
C:HIS696
|
2.2
|
18.5
|
1.0
|
CG
|
C:ASP808
|
3.0
|
19.8
|
1.0
|
CD2
|
C:HIS696
|
3.1
|
18.0
|
1.0
|
CD2
|
C:HIS660
|
3.1
|
18.8
|
1.0
|
CG
|
C:ASP697
|
3.1
|
18.5
|
1.0
|
CE1
|
C:HIS696
|
3.1
|
18.2
|
1.0
|
CE1
|
C:HIS660
|
3.2
|
18.6
|
1.0
|
OD2
|
C:ASP808
|
3.3
|
20.7
|
1.0
|
OD1
|
C:ASP697
|
3.5
|
18.5
|
1.0
|
MG
|
C:MG1902
|
3.9
|
20.7
|
1.0
|
O
|
C:HOH2020
|
4.0
|
21.4
|
1.0
|
CD2
|
C:HIS656
|
4.1
|
18.6
|
1.0
|
CG
|
C:HIS696
|
4.2
|
17.9
|
1.0
|
ND1
|
C:HIS696
|
4.2
|
18.2
|
1.0
|
O
|
C:HOH2019
|
4.2
|
7.0
|
1.0
|
ND1
|
C:HIS660
|
4.2
|
18.5
|
1.0
|
CG
|
C:HIS660
|
4.2
|
18.5
|
1.0
|
CB
|
C:ASP808
|
4.3
|
19.6
|
1.0
|
CB
|
C:ASP697
|
4.3
|
18.2
|
1.0
|
NE2
|
C:HIS656
|
4.4
|
18.6
|
1.0
|
O
|
C:HOH2048
|
4.5
|
18.0
|
1.0
|
O
|
C:HOH2025
|
4.6
|
21.0
|
1.0
|
CA
|
C:ASP808
|
4.8
|
19.5
|
1.0
|
O
|
C:ASP808
|
4.9
|
17.6
|
1.0
|
CG2
|
C:VAL664
|
4.9
|
16.6
|
1.0
|
|
Zinc binding site 4 out
of 4 in 4c1i
Go back to
Zinc Binding Sites List in 4c1i
Zinc binding site 4 out
of 4 in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn1901
b:26.0
occ:1.00
|
OD2
|
D:ASP697
|
2.0
|
22.5
|
1.0
|
OD1
|
D:ASP808
|
2.0
|
23.7
|
1.0
|
O
|
D:HOH2015
|
2.1
|
21.4
|
1.0
|
NE2
|
D:HIS696
|
2.1
|
23.9
|
1.0
|
NE2
|
D:HIS660
|
2.2
|
25.5
|
1.0
|
CG
|
D:ASP697
|
3.0
|
22.1
|
1.0
|
CG
|
D:ASP808
|
3.1
|
23.3
|
1.0
|
CD2
|
D:HIS696
|
3.1
|
23.8
|
1.0
|
CE1
|
D:HIS696
|
3.1
|
23.9
|
1.0
|
CD2
|
D:HIS660
|
3.1
|
26.0
|
1.0
|
CE1
|
D:HIS660
|
3.1
|
25.9
|
1.0
|
OD2
|
D:ASP808
|
3.5
|
23.1
|
1.0
|
OD1
|
D:ASP697
|
3.5
|
21.2
|
1.0
|
O
|
D:HOH2010
|
3.8
|
24.9
|
1.0
|
MG
|
D:MG1902
|
3.8
|
19.8
|
1.0
|
O
|
D:HOH2011
|
3.9
|
20.2
|
1.0
|
ND1
|
D:HIS696
|
4.2
|
23.8
|
1.0
|
CG
|
D:HIS696
|
4.2
|
23.5
|
1.0
|
CD2
|
D:HIS656
|
4.2
|
31.0
|
1.0
|
ND1
|
D:HIS660
|
4.3
|
26.3
|
1.0
|
CG
|
D:HIS660
|
4.3
|
26.4
|
1.0
|
CB
|
D:ASP697
|
4.3
|
22.5
|
1.0
|
CB
|
D:ASP808
|
4.4
|
23.5
|
1.0
|
O
|
D:HOH2014
|
4.4
|
18.8
|
1.0
|
NE2
|
D:HIS656
|
4.6
|
31.3
|
1.0
|
CA
|
D:ASP808
|
4.9
|
23.6
|
1.0
|
CG2
|
D:VAL664
|
4.9
|
25.0
|
1.0
|
O
|
D:ASP808
|
5.0
|
25.0
|
1.0
|
|
Reference:
M.Jorgensen,
J.Kehler,
M.Langgard,
N.Svenstrup,
L.Tagmose.
Chapter 4: Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System To Be Published.
Page generated: Sat Oct 26 20:18:00 2024
|