Atomistry » Zinc » PDB 4aap-4ar9 » 4ajg
Atomistry »
  Zinc »
    PDB 4aap-4ar9 »
      4ajg »

Zinc in PDB 4ajg: Identification and Structural Characterization of PDE10 Fragment Inhibitors

Enzymatic activity of Identification and Structural Characterization of PDE10 Fragment Inhibitors

All present enzymatic activity of Identification and Structural Characterization of PDE10 Fragment Inhibitors:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Identification and Structural Characterization of PDE10 Fragment Inhibitors, PDB code: 4ajg was solved by P.Johansson, J.S.Albert, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, S.Geschwindner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.609, 81.466, 157.198, 90.00, 90.00, 90.00
R / Rfree (%) 21.275 / 27.699

Other elements in 4ajg:

The structure of Identification and Structural Characterization of PDE10 Fragment Inhibitors also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Identification and Structural Characterization of PDE10 Fragment Inhibitors (pdb code 4ajg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Identification and Structural Characterization of PDE10 Fragment Inhibitors, PDB code: 4ajg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ajg

Go back to Zinc Binding Sites List in 4ajg
Zinc binding site 1 out of 2 in the Identification and Structural Characterization of PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Identification and Structural Characterization of PDE10 Fragment Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1769

b:38.4
occ:1.00
NE2 A:HIS563 1.9 34.3 1.0
OD2 A:ASP564 2.0 25.8 1.0
OD1 A:ASP674 2.0 26.6 1.0
O A:HOH2019 2.3 22.2 1.0
NE2 A:HIS529 2.4 33.2 1.0
CE1 A:HIS563 2.8 32.8 1.0
CG A:ASP674 2.9 30.1 1.0
CD2 A:HIS563 3.0 33.9 1.0
CG A:ASP564 3.0 32.8 1.0
OD2 A:ASP674 3.1 32.0 1.0
CD2 A:HIS529 3.2 34.1 1.0
OD1 A:ASP564 3.4 31.6 1.0
CE1 A:HIS529 3.4 34.0 1.0
MG A:MG1770 3.7 38.8 1.0
ND1 A:HIS563 4.0 32.9 1.0
CG A:HIS563 4.1 34.6 1.0
CD2 A:HIS525 4.1 35.0 1.0
O A:HOH2015 4.1 45.7 1.0
NE2 A:HIS525 4.3 35.3 1.0
CB A:ASP564 4.3 33.4 1.0
CB A:ASP674 4.3 29.9 1.0
CG A:HIS529 4.4 33.3 1.0
ND1 A:HIS529 4.5 33.8 1.0
O A:HOH2018 4.5 36.9 1.0
CG2 A:VAL533 4.8 28.0 1.0
CA A:ASP674 4.8 30.4 1.0
O A:HOH2017 4.9 39.1 1.0
O A:ASP674 4.9 29.3 1.0

Zinc binding site 2 out of 2 in 4ajg

Go back to Zinc Binding Sites List in 4ajg
Zinc binding site 2 out of 2 in the Identification and Structural Characterization of PDE10 Fragment Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Identification and Structural Characterization of PDE10 Fragment Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1770

b:39.2
occ:1.00
NE2 D:HIS563 1.9 29.1 1.0
O D:HOH2019 2.0 42.2 1.0
O D:HOH2024 2.0 33.4 1.0
OD1 D:ASP674 2.1 27.1 1.0
NE2 D:HIS529 2.2 35.5 1.0
OD2 D:ASP564 2.3 29.2 1.0
CE1 D:HIS563 2.8 30.8 1.0
CD2 D:HIS563 2.9 30.9 1.0
CD2 D:HIS529 3.1 35.2 1.0
CG D:ASP674 3.1 29.8 1.0
CG D:ASP564 3.2 31.8 1.0
CE1 D:HIS529 3.2 35.6 1.0
OD2 D:ASP674 3.5 31.0 1.0
OD1 D:ASP564 3.6 30.2 1.0
MG D:MG1771 3.8 47.2 1.0
ND1 D:HIS563 3.9 28.9 1.0
CG D:HIS563 4.0 31.3 1.0
O D:HOH2020 4.2 31.2 1.0
CG D:HIS529 4.3 35.1 1.0
ND1 D:HIS529 4.3 34.4 1.0
CD2 D:HIS525 4.3 35.6 1.0
CB D:ASP564 4.3 33.9 1.0
CB D:ASP674 4.5 30.0 1.0
CG2 D:VAL533 4.6 29.7 1.0
O D:HOH2023 4.6 40.4 1.0
NE2 D:HIS525 4.7 35.0 1.0
O D:HOH2028 4.9 24.7 1.0
CA D:ASP674 4.9 30.6 1.0

Reference:

P.Johansson, J.S.Albert, L.Spadola, T.Akerud, E.Back, P.Hillertz, R.Horsefeld, C.Scott, N.Spear, G.Tian, A.Tigerstrom, D.Aharony, S.Geschwindner. Identification and Structural Characterization of PDE10 Fragment Inhibitors To Be Published.
Page generated: Wed Dec 16 05:03:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy