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Magnesium 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 (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System, PDB code: 4c1i:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 4c1i

Go back to Magnesium Binding Sites List in 4c1i
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1908

b:16.6
occ:1.00
 O A:HOH2040 2.1 15.4 1.0
O A:HOH2025 2.1 16.2 1.0
O A:HOH2031 2.1 16.5 1.0
O A:HOH2032 2.1 17.3 1.0
O A:HOH2030 2.1 16.4 1.0
OD1 A:ASP697 2.2 16.5 1.0
CG A:ASP697 3.2 16.5 1.0
OD2 A:ASP697 3.6 17.0 1.0
OE2 A:GLU727 4.0 18.9 1.0
OG1 A:THR768 4.0 20.5 1.0
ZN A:ZN1907 4.0 18.0 1.0
NE2 A:HIS730 4.1 15.4 1.0
O A:HOH2026 4.2 19.2 1.0
O A:HIS696 4.3 16.0 1.0
CD2 A:HIS730 4.3 15.5 1.0
NE2 A:HIS700 4.4 21.8 1.0
CD2 A:HIS700 4.4 21.9 1.0
CD2 A:HIS696 4.4 16.7 1.0
NE2 A:HIS656 4.5 16.6 1.0
CB A:ASP697 4.6 16.6 1.0
OD2 A:ASP808 4.6 19.5 1.0
CB A:THR768 4.6 20.8 1.0
CD2 A:HIS656 4.7 16.4 1.0
NE2 A:HIS696 4.7 16.9 1.0
CD A:GLU727 4.9 19.0 1.0
CA A:ASP697 4.9 16.6 1.0
CG A:GLU727 5.0 18.7 1.0

Magnesium binding site 2 out of 4 in 4c1i

Go back to Magnesium Binding Sites List in 4c1i
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1902

b:16.5
occ:1.00
 O B:HOH2035 2.1 15.4 1.0
O B:HOH2027 2.1 16.3 1.0
O B:HOH2026 2.1 17.8 1.0
O B:HOH2021 2.1 16.7 1.0
O B:HOH2025 2.1 15.7 1.0
OD1 B:ASP697 2.2 17.6 1.0
CG B:ASP697 3.1 18.3 1.0
OD2 B:ASP697 3.4 19.4 1.0
OE2 B:GLU727 3.7 21.4 1.0
ZN B:ZN1901 3.8 20.6 1.0
OG1 B:THR768 4.1 18.4 1.0
NE2 B:HIS730 4.2 18.2 1.0
CD2 B:HIS696 4.3 17.6 1.0
O B:HIS696 4.3 16.5 1.0
NE2 B:HIS656 4.3 22.4 1.0
CD2 B:HIS700 4.4 21.7 1.0
CD2 B:HIS730 4.5 18.1 1.0
CB B:ASP697 4.5 18.0 1.0
NE2 B:HIS700 4.5 21.7 1.0
CB B:THR768 4.6 19.0 1.0
OD2 B:ASP808 4.6 19.6 1.0
NE2 B:HIS696 4.6 18.1 1.0
CD2 B:HIS656 4.7 22.2 1.0
CD B:GLU727 4.8 21.2 1.0
O B:THR768 5.0 20.7 1.0
CA B:ASP697 5.0 17.6 1.0
CG B:GLU727 5.0 20.8 1.0

Magnesium binding site 3 out of 4 in 4c1i

Go back to Magnesium Binding Sites List in 4c1i
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1902

b:20.7
occ:1.00
 O C:HOH2038 2.1 20.4 1.0
O C:HOH2020 2.1 21.4 1.0
O C:HOH2025 2.1 21.0 1.0
O C:HOH2027 2.1 20.8 1.0
O C:HOH2026 2.1 21.2 1.0
OD1 C:ASP697 2.2 18.5 1.0
CG C:ASP697 3.2 18.5 1.0
OD2 C:ASP697 3.5 19.1 1.0
O C:HOH2030 3.8 17.9 1.0
ZN C:ZN1901 3.9 21.6 1.0
O C:HOH2048 4.1 18.0 1.0
OE2 C:GLU727 4.1 19.2 1.0
NE2 C:HIS730 4.1 17.9 1.0
CD2 C:HIS696 4.3 18.0 1.0
O C:HIS696 4.4 16.4 1.0
OG1 C:THR768 4.4 21.7 1.0
CD2 C:HIS730 4.4 17.9 1.0
OD2 C:ASP808 4.4 20.7 1.0
CD2 C:HIS700 4.4 19.3 1.0
CB C:ASP697 4.5 18.2 1.0
NE2 C:HIS656 4.6 18.6 1.0
NE2 C:HIS700 4.6 19.4 1.0
CB C:THR768 4.6 22.3 1.0
NE2 C:HIS696 4.7 18.5 1.0
CD2 C:HIS656 4.7 18.6 1.0
O C:HOH2033 4.7 23.4 1.0
CD C:GLU727 4.9 19.0 1.0
CA C:ASP697 5.0 18.3 1.0

Magnesium binding site 4 out of 4 in 4c1i

Go back to Magnesium Binding Sites List in 4c1i
Magnesium 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 Magnesium with other atoms in the Mg 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:Mg1902

b:19.8
occ:1.00
 O D:HOH2015 2.1 21.4 1.0
O D:HOH2014 2.1 18.8 1.0
O D:HOH2011 2.1 20.2 1.0
O D:HOH2016 2.1 18.2 1.0
O D:HOH2024 2.1 19.1 1.0
OD1 D:ASP697 2.2 21.2 1.0
CG D:ASP697 3.2 22.1 1.0
OD2 D:ASP697 3.5 22.5 1.0
ZN D:ZN1901 3.8 26.0 1.0
OE2 D:GLU727 4.1 21.3 1.0
NE2 D:HIS730 4.2 20.9 1.0
O D:HIS696 4.4 23.2 1.0
CD2 D:HIS730 4.5 20.6 1.0
NE2 D:HIS700 4.5 28.0 1.0
NE2 D:HIS656 4.5 31.3 1.0
CD2 D:HIS696 4.5 23.8 1.0
CD2 D:HIS700 4.5 28.1 1.0
O D:HOH2021 4.5 13.5 1.0
CB D:ASP697 4.5 22.5 1.0
CD2 D:HIS656 4.6 31.0 1.0
OG1 D:THR768 4.6 18.5 1.0
OD2 D:ASP808 4.7 23.1 1.0
NE2 D:HIS696 4.8 23.9 1.0
CB D:THR768 4.9 18.8 1.0
CA D:ASP697 4.9 22.9 1.0
CD D:GLU727 5.0 21.0 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: Thu Aug 15 16:39:51 2024

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