Chlorine in PDB 4wx7: Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor

The structure of Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor, PDB code: 4wx7 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)	35.33 / 2.40
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	40.793, 40.793, 191.752, 90.00, 90.00, 120.00
R / Rfree (%)	23.9 / 32.1

The binding sites of Chlorine atom in the Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor (pdb code 4wx7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor, PDB code: 4wx7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Adenovirus 8 Protease 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 with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.5 occ:1.00 CL1 A:3VJ301 0.0 30.5 1.0 C14 A:3VJ301 1.7 24.6 1.0 C13 A:3VJ301 2.7 24.4 1.0 C15 A:3VJ301 2.7 24.8 1.0 O A:GLY47 3.1 27.3 1.0 CG A:ASN44 3.4 15.2 1.0 C A:GLY47 3.4 28.6 1.0 OD1 A:ASN44 3.5 15.7 1.0 CB A:ASN44 3.5 15.4 1.0 CA A:ARG48 3.7 28.9 1.0 CB A:ASP26 3.7 27.3 1.0 N A:ARG48 3.7 29.3 1.0 O A:ALA46 3.7 23.2 1.0 ND2 A:ASN44 3.8 14.3 1.0 CA A:GLY52 3.9 20.4 1.0 C10 A:3VJ301 4.0 23.0 1.0 CA A:ASP26 4.0 27.8 1.0 C16 A:3VJ301 4.0 24.4 1.0 C A:ALA46 4.2 24.4 1.0 N A:GLY52 4.2 20.1 1.0 CA A:GLY47 4.4 26.6 1.0 C17 A:3VJ301 4.5 24.5 1.0 N A:GLY47 4.5 26.1 1.0 C A:ARG48 4.6 26.1 1.0 OG1 A:THR50 4.6 18.8 1.0 CB A:ARG48 4.7 29.7 1.0 O A:ARG48 4.7 23.5 1.0 N A:ASP26 4.8 26.1 1.0 CB A:ALA46 4.9 23.2 1.0 C A:GLY51 4.9 19.4 1.0 CA A:ALA46 5.0 22.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Adenovirus 8 Protease 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 with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.3 occ:1.00 CL2 A:3VJ301 0.0 21.3 1.0 C16 A:3VJ301 1.8 24.4 1.0 C17 A:3VJ301 2.7 24.5 1.0 C15 A:3VJ301 2.7 24.8 1.0 OG1 A:THR24 3.2 41.1 1.0 O A:THR24 3.4 28.1 1.0 C A:THR24 3.6 30.6 1.0 OE1 A:GLU5 3.6 32.0 1.0 CA A:HIS25 3.7 29.7 1.0 N A:HIS25 3.7 29.6 1.0 CD A:GLU5 3.7 31.2 1.0 C A:HIS25 3.7 28.0 1.0 CB A:GLU5 3.8 26.8 1.0 OE2 A:GLU5 3.9 29.4 1.0 NH1 A:ARG48 3.9 36.1 1.0 N A:ASP26 4.0 26.1 1.0 C14 A:3VJ301 4.0 24.6 1.0 C10 A:3VJ301 4.1 23.0 1.0 CH2 A:TRP55 4.2 21.4 1.0 CB A:THR24 4.2 35.6 1.0 O A:HIS25 4.2 26.3 1.0 CG A:GLU5 4.4 26.9 1.0 CA A:THR24 4.5 33.0 1.0 C13 A:3VJ301 4.6 24.4 1.0 CZ3 A:TRP55 4.6 20.6 1.0 CZ A:ARG48 4.8 39.5 1.0 CA A:ASP26 5.0 27.8 1.0 NE A:ARG48 5.0 38.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:32.6 occ:1.00 CL1 C:3VJ301 0.0 32.6 1.0 C14 C:3VJ301 1.7 29.4 1.0 C13 C:3VJ301 2.7 28.2 1.0 C15 C:3VJ301 2.8 29.1 1.0 O C:GLY47 3.0 28.9 1.0 C C:GLY47 3.3 29.0 1.0 CG C:ASN44 3.4 15.5 1.0 N C:ARG48 3.5 28.8 1.0 CA C:ARG48 3.6 26.4 1.0 OD1 C:ASN44 3.6 16.6 1.0 CB C:ASN44 3.6 16.1 1.0 O C:ALA46 3.6 22.1 1.0 CB C:ASP26 3.7 24.0 1.0 CA C:GLY52 3.7 21.9 1.0 ND2 C:ASN44 3.8 14.3 1.0 C10 C:3VJ301 4.0 27.2 1.0 CA C:ASP26 4.0 23.6 1.0 N C:GLY52 4.0 20.8 1.0 C16 C:3VJ301 4.0 27.7 1.0 C C:ALA46 4.1 22.9 1.0 CA C:GLY47 4.2 27.0 1.0 N C:GLY47 4.4 25.8 1.0 C C:ARG48 4.5 24.6 1.0 C17 C:3VJ301 4.5 27.4 1.0 OG1 C:THR50 4.6 24.8 1.0 C C:GLY51 4.6 20.7 1.0 CB C:ARG48 4.7 26.1 1.0 O C:ARG48 4.8 22.6 1.0 N C:ASP26 4.8 23.1 1.0 CB C:ALA46 4.8 20.6 1.0 CA C:ALA46 4.9 20.9 1.0 C C:GLY52 5.0 21.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Adenovirus 8 Protease with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:25.5 occ:1.00 CL2 C:3VJ301 0.0 25.5 1.0 C16 C:3VJ301 1.8 27.7 1.0 C17 C:3VJ301 2.7 27.4 1.0 C15 C:3VJ301 2.8 29.1 1.0 NH2 C:ARG48 3.3 26.5 1.0 O C:THR24 3.5 25.2 1.0 CD C:GLU5 3.6 33.7 1.0 OE1 C:GLU5 3.6 35.6 1.0 OE2 C:GLU5 3.7 29.3 1.0 C C:HIS25 3.7 24.7 1.0 CA C:HIS25 3.7 26.1 1.0 N C:ASP26 3.7 23.1 1.0 N C:HIS25 3.7 24.7 1.0 C C:THR24 3.7 26.9 1.0 CB C:GLU5 3.7 28.9 1.0 NH1 C:ARG48 3.8 24.1 1.0 OG1 C:THR24 3.9 31.5 1.0 CZ C:ARG48 3.9 25.9 1.0 C10 C:3VJ301 4.0 27.2 1.0 C14 C:3VJ301 4.1 29.4 1.0 CH2 C:TRP55 4.2 19.4 1.0 CG C:GLU5 4.3 29.9 1.0 O C:HIS25 4.3 22.6 1.0 C13 C:3VJ301 4.6 28.2 1.0 CB C:THR24 4.7 27.3 1.0 CZ3 C:TRP55 4.8 18.9 1.0 CA C:ASP26 4.8 23.6 1.0 CA C:THR24 4.8 26.8 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