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Zinc in PDB 4fcb: Potent and Selective Phosphodiesterase 10A Inhibitors

Enzymatic activity of Potent and Selective Phosphodiesterase 10A Inhibitors

All present enzymatic activity of Potent and Selective Phosphodiesterase 10A Inhibitors:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Potent and Selective Phosphodiesterase 10A Inhibitors, PDB code: 4fcb was solved by K.D.Parris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.17 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.153, 81.174, 157.231, 90.00, 90.00, 90.00
R / Rfree (%) 24.4 / 28.4

Other elements in 4fcb:

The structure of Potent and Selective Phosphodiesterase 10A Inhibitors also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Potent and Selective Phosphodiesterase 10A Inhibitors (pdb code 4fcb). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Potent and Selective Phosphodiesterase 10A Inhibitors, PDB code: 4fcb:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4fcb

Go back to Zinc Binding Sites List in 4fcb
Zinc binding site 1 out of 2 in the Potent and Selective Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Potent and Selective Phosphodiesterase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn801

b:42.1
occ:1.00
O A:HOH937 1.9 33.1 1.0
O A:HOH936 2.1 34.2 1.0
OD1 A:ASP664 2.2 35.1 1.0
NE2 A:HIS519 2.2 35.2 1.0
OD2 A:ASP554 2.2 30.5 1.0
NE2 A:HIS553 2.3 39.4 1.0
CG A:ASP664 3.1 36.0 1.0
CG A:ASP554 3.1 37.2 1.0
CD2 A:HIS553 3.1 37.9 1.0
CE1 A:HIS519 3.1 35.2 1.0
CD2 A:HIS519 3.2 35.0 1.0
OD1 A:ASP554 3.4 37.1 1.0
OD2 A:ASP664 3.4 35.7 1.0
CE1 A:HIS553 3.4 37.6 1.0
O A:HOH940 3.5 41.8 1.0
MG A:MG802 3.6 33.1 1.0
O A:HOH935 3.9 41.9 1.0
O A:HOH939 4.2 49.7 1.0
CD2 A:HIS515 4.2 41.2 1.0
ND1 A:HIS519 4.3 34.2 1.0
CG A:HIS519 4.3 36.1 1.0
CG A:HIS553 4.3 37.0 1.0
CB A:ASP554 4.4 38.0 1.0
ND1 A:HIS553 4.4 37.3 1.0
CB A:ASP664 4.4 35.5 1.0
NE2 A:HIS515 4.5 41.6 1.0
O A:HOH917 4.5 45.9 1.0
CG2 A:VAL523 4.8 32.9 1.0
CA A:ASP664 4.9 35.2 1.0
O A:HOH907 4.9 30.1 1.0
O A:ASP664 4.9 34.8 1.0

Zinc binding site 2 out of 2 in 4fcb

Go back to Zinc Binding Sites List in 4fcb
Zinc binding site 2 out of 2 in the Potent and Selective Phosphodiesterase 10A Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Potent and Selective Phosphodiesterase 10A Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn801

b:46.3
occ:1.00
OD1 B:ASP664 2.1 34.6 1.0
OD2 B:ASP554 2.1 42.9 1.0
NE2 B:HIS519 2.2 33.7 1.0
NE2 B:HIS553 2.2 45.0 1.0
O B:HOH918 2.4 48.4 1.0
O B:HOH901 2.9 57.8 1.0
CD2 B:HIS553 3.0 44.1 1.0
CE1 B:HIS519 3.0 35.8 1.0
CG B:ASP664 3.1 35.4 1.0
CG B:ASP554 3.1 45.6 1.0
CD2 B:HIS519 3.3 34.5 1.0
CE1 B:HIS553 3.3 44.8 1.0
OD2 B:ASP664 3.4 38.9 1.0
MG B:MG802 3.6 40.9 1.0
OD1 B:ASP554 3.7 43.7 1.0
ND1 B:HIS519 4.2 36.0 1.0
CG B:HIS553 4.2 45.1 1.0
CB B:ASP554 4.3 46.4 1.0
CD2 B:HIS515 4.3 48.0 1.0
CG B:HIS519 4.3 37.0 1.0
ND1 B:HIS553 4.3 44.8 1.0
CB B:ASP664 4.5 35.5 1.0
O B:HOH919 4.5 48.0 1.0
CG2 B:VAL523 4.8 34.1 1.0
NE2 B:HIS515 4.8 48.1 1.0
CA B:ASP664 4.9 35.2 1.0
O B:HOH924 5.0 42.4 1.0
O B:ASP664 5.0 34.8 1.0

Reference:

M.S.Malamas, H.Stange, R.Schindler, H.J.Lankau, C.Grunwald, B.Langen, U.Egerland, T.Hage, Y.Ni, J.Erdei, K.Y.Fan, K.Parris, K.L.Marquis, S.Grauer, J.Brennan, R.Navarra, R.Graf, B.L.Harrison, A.Robichaud, T.Kronbach, M.N.Pangalos, N.J.Brandon, N.Hoefgen. Novel Triazines As Potent and Selective Phosphodiesterase 10A Inhibitors. Bioorg.Med.Chem.Lett. V. 22 5876 2012.
ISSN: ISSN 0960-894X
PubMed: 22902656
DOI: 10.1016/J.BMCL.2012.07.076
Page generated: Wed Dec 16 05:17:19 2020

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