Atomistry » Zinc » PDB 3sci-3sjb » 3shz
Atomistry »
  Zinc »
    PDB 3sci-3sjb »
      3shz »

Zinc in PDB 3shz: Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

Enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors

All present enzymatic activity of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors:
3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 3shz was solved by T.T.Chen, T.Chen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.15 / 2.45
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 74.687, 74.687, 131.728, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 24.5

Other elements in 3shz:

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors also contains other interesting chemical elements:

Magnesium (Mg) 5 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors (pdb code 3shz). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 3shz:

Zinc binding site 1 out of 1 in 3shz

Go back to Zinc Binding Sites List in 3shz
Zinc binding site 1 out of 1 in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn861

b:56.1
occ:1.00
OD2 A:ASP654 2.2 40.4 1.0
OD1 A:ASP764 2.3 38.8 1.0
NE2 A:HIS617 2.3 39.3 1.0
NE2 A:HIS653 2.4 39.1 1.0
O A:HOH50 2.4 41.2 1.0
O A:HOH866 2.5 40.5 1.0
CG A:ASP764 3.1 38.9 1.0
CD2 A:HIS653 3.1 34.6 1.0
CG A:ASP654 3.2 41.8 1.0
CD2 A:HIS617 3.2 37.1 1.0
OD2 A:ASP764 3.2 41.8 1.0
CE1 A:HIS617 3.3 32.8 1.0
CE1 A:HIS653 3.5 38.2 1.0
OD1 A:ASP654 3.6 39.8 1.0
MG A:MG862 3.8 50.3 1.0
O A:HOH865 3.8 35.2 1.0
O A:HOH36 4.0 41.2 1.0
CD2 A:HIS613 4.1 42.9 1.0
O A:HOH867 4.1 51.7 1.0
NE2 A:HIS613 4.2 46.4 1.0
CG A:HIS653 4.4 38.8 1.0
ND1 A:HIS617 4.4 41.9 1.0
CG A:HIS617 4.4 40.2 1.0
CB A:ASP654 4.4 37.2 1.0
ND1 A:HIS653 4.5 36.9 1.0
CB A:ASP764 4.5 34.6 1.0
O A:ASP764 4.8 39.0 1.0
OG1 A:THR621 5.0 35.8 1.0
CA A:ASP764 5.0 37.2 1.0

Reference:

Z.Xu, Z.Liu, T.Chen, T.T.Chen, Z.Wang, G.Tian, J.Shi, X.Wang, Y.Lu, X.Yan, G.Wang, H.Jiang, K.Chen, S.Wang, Y.Xu, J.Shen, W.Zhu. Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors. J.Med.Chem. V. 54 5607 2011.
ISSN: ISSN 0022-2623
PubMed: 21714539
DOI: 10.1021/JM200644R
Page generated: Wed Dec 16 04:50:11 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