Bromine in PDB 3sie: 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;

The structure of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 3sie 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)	47.06 / 1.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.180, 94.120, 114.260, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.5

The binding sites of Bromine atom in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors (pdb code 3sie). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors, PDB code: 3sie:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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:Br1 b:36.4 occ:1.00 BRAG A:5BO1 0.0 36.4 1.0 CAX A:5BO1 1.9 25.3 1.0 O A:HOH267 2.6 27.0 1.0 CAW A:5BO1 2.9 24.4 1.0 CBA A:5BO1 2.9 21.9 1.0 OAD A:5BO1 3.1 20.9 1.0 CAL A:5BO1 3.2 21.9 1.0 O A:HOH260 3.2 23.9 1.0 OH A:TYR612 3.3 22.8 1.0 CAB A:5BO1 3.7 28.7 1.0 CZ A:TYR612 3.8 21.0 1.0 CG2 A:VAL782 4.1 17.9 1.0 O A:HOH42 4.1 23.2 1.0 CE2 A:TYR612 4.1 20.0 1.0 NAR A:5BO1 4.1 19.9 1.0 NAS A:5BO1 4.1 19.5 1.0 O A:HOH10 4.2 24.2 1.0 CE2 A:PHE820 4.2 18.3 1.0 CZ A:PHE820 4.3 16.1 1.0 CE1 A:TYR612 4.6 18.3 1.0 CAZ A:5BO1 4.6 20.8 1.0 CB A:ALA767 4.9 18.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the PDE5A1 Catalytic Domain in Complex with Novel Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:43.8 occ:1.00 BRAG B:5BO1 0.0 43.8 1.0 CAX B:5BO1 1.9 24.9 1.0 CBA B:5BO1 2.9 22.0 1.0 CAW B:5BO1 2.9 23.6 1.0 OAD B:5BO1 3.0 21.1 1.0 CAL B:5BO1 3.3 28.0 1.0 O B:HOH270 3.3 23.3 1.0 OH B:TYR612 3.4 30.9 1.0 CAB B:5BO1 3.6 29.0 1.0 CZ B:TYR612 3.9 28.6 1.0 CG2 B:VAL782 4.0 22.5 1.0 O B:HOH217 4.1 31.3 1.0 NAS B:5BO1 4.1 21.1 1.0 NAR B:5BO1 4.2 23.9 1.0 CE2 B:PHE820 4.3 17.0 1.0 CZ B:PHE820 4.3 16.8 1.0 CE2 B:TYR612 4.3 26.4 1.0 O B:HOH60 4.5 24.7 1.0 CE1 B:TYR612 4.7 23.5 1.0 CAZ B:5BO1 4.7 20.0 1.0 CD2 B:LEU765 4.8 15.9 1.0 CG1 B:VAL782 5.0 23.1 1.0

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