Atomistry » Zinc » PDB 4c1d-4c6o » 4c1i
Atomistry »
  Zinc »
    PDB 4c1d-4c6o »
      4c1i »

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:

Magnesium (Mg) 4 atoms

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

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy