Chlorine in PDB 4wx4: Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor

The structure of Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor, PDB code: 4wx4 was solved by P.Grosche, F.Sirockin, A.Mac Sweeney, P.Ramage, P.Erbel, S.Melkko, A.Bernardi, N.Hughes, D.Ellis, K.Combrink, N.Jarousse, E.Altmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.79 / 1.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.454, 42.790, 59.059, 90.00, 93.16, 90.00
R / Rfree (%)	11.7 / 13.7

The binding sites of Chlorine atom in the Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor (pdb code 4wx4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor, PDB code: 4wx4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:6.4 occ:1.00 CL1 A:3VF301 0.0 6.4 1.0 C24 A:3VF301 1.7 5.8 1.0 C25 A:3VF301 2.7 5.6 1.0 C23 A:3VF301 2.7 6.2 1.0 O A:ALA46 3.2 5.7 1.0 CG A:ASN44 3.4 5.0 1.0 CB A:ASN44 3.4 5.0 1.0 O A:GLY47 3.5 6.8 1.0 C A:GLY47 3.6 6.4 1.0 CA A:GLY52 3.6 6.8 1.0 CA A:ARG48 3.6 6.6 1.0 CB A:ASP26 3.7 5.8 1.0 OD1 A:ASN44 3.7 5.6 1.0 N A:ARG48 3.7 6.8 1.0 ND2 A:ASN44 3.7 6.2 1.0 C A:ALA46 4.0 5.7 1.0 C26 A:3VF301 4.0 5.6 1.0 C20 A:3VF301 4.0 6.1 1.0 N A:GLY52 4.0 6.8 1.0 CA A:ASP26 4.1 5.1 1.0 CA A:GLY47 4.4 6.9 1.0 C27 A:3VF301 4.5 6.1 1.0 N A:GLY47 4.5 6.9 1.0 C A:ARG48 4.5 7.0 1.0 O A:ARG48 4.7 7.7 1.0 CB A:ARG48 4.7 6.7 1.0 OG1 A:THR50 4.7 8.0 1.0 C A:GLY51 4.8 7.1 1.0 CA A:ALA46 4.8 6.2 1.0 CB A:ALA46 4.8 7.7 1.0 O33 A:3VF301 4.8 7.6 1.0 N A:ASP26 4.9 5.1 1.0 CA A:ASN44 4.9 4.7 1.0 C A:GLY52 5.0 6.2 1.0 N A:ALA46 5.0 5.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Adenovirus 8 Protease in Complex with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:6.0 occ:1.00 CL2 A:3VF301 0.0 6.0 1.0 C26 A:3VF301 1.7 5.6 1.0 C25 A:3VF301 2.7 5.6 1.0 C27 A:3VF301 2.7 6.1 1.0 O A:THR24 3.1 6.3 1.0 O3S A:EPE302 3.3 6.7 1.0 OE1 A:GLU5 3.4 10.2 1.0 C A:THR24 3.5 5.0 1.0 C A:HIS25 3.6 4.3 1.0 N A:HIS25 3.6 4.6 1.0 CA A:HIS25 3.7 5.1 1.0 O A:HOH606 3.7 12.7 1.0 CG2 A:THR24 3.8 8.3 1.0 CB A:GLU5 3.9 8.7 1.0 NH1 A:ARG48 3.9 7.2 1.0 N A:ASP26 3.9 5.1 1.0 O A:HIS25 3.9 5.1 1.0 C24 A:3VF301 4.0 5.8 1.0 C10 A:EPE302 4.0 6.7 1.0 C20 A:3VF301 4.0 6.1 1.0 CB A:THR24 4.1 6.2 1.0 CH2 A:TRP55 4.1 5.6 1.0 S A:EPE302 4.2 6.3 1.0 CD A:GLU5 4.4 8.5 1.0 CA A:THR24 4.4 5.3 1.0 CZ3 A:TRP55 4.4 5.9 1.0 C23 A:3VF301 4.5 6.2 1.0 O2S A:EPE302 4.5 6.7 1.0 CG A:GLU5 4.7 8.3 1.0 CA A:ASP26 4.9 5.1 1.0

P.Grosche, F.Sirockin, A.Mac Sweeney, P.Ramage, P.Erbel, S.Melkko, A.Bernardi, N.Hughes, D.Ellis, K.D.Combrink, N.Jarousse, E.Altmann. Structure-Based Design and Optimization of Potent Inhibitors of the Adenoviral Protease. Bioorg.Med.Chem.Lett. V. 25 438 2015.
ISSN: ESSN 1464-3405
PubMed: 25571794
DOI: 10.1016/J.BMCL.2014.12.057