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

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

Resolution Low / High (Å)	34.24 / 2.07
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	42.269, 42.269, 193.784, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 31.9

The binding sites of Chlorine atom in the Crystal Structure of Human Adenovirus 8 Protease with A Nitrile Inhibitor (pdb code 4piq). 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 Human Adenovirus 8 Protease with A Nitrile Inhibitor, PDB code: 4piq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human 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 Human Adenovirus 8 Protease with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:54.3 occ:1.00 CL1 A:3FS301 0.0 54.3 1.0 C19 A:3FS301 1.7 54.7 1.0 C20 A:3FS301 2.7 54.9 1.0 C18 A:3FS301 2.7 55.4 1.0 NH1 A:ARG48 3.4 58.9 1.0 C A:THR24 3.6 33.8 1.0 O A:THR24 3.6 30.6 1.0 N A:HIS25 3.6 31.0 1.0 CZ A:ARG48 3.6 72.2 1.0 CA A:HIS25 3.7 31.3 1.0 NH2 A:ARG48 3.7 54.5 1.0 C A:HIS25 3.7 35.4 1.0 CD A:GLU5 3.7 60.5 1.0 OG1 A:THR24 3.8 50.8 1.0 OE2 A:GLU5 3.8 44.9 1.0 OE1 A:GLU5 3.8 61.5 1.0 CH2 A:TRP55 3.9 36.2 1.0 CB A:GLU5 4.0 36.7 1.0 O A:HIS25 4.0 34.2 1.0 CB A:THR24 4.0 43.9 1.0 C17 A:3FS301 4.0 56.1 1.0 C15 A:3FS301 4.0 54.0 1.0 N A:ASP26 4.2 33.2 1.0 CG A:GLU5 4.3 46.5 1.0 CA A:THR24 4.4 32.7 1.0 NE A:ARG48 4.4 62.9 1.0 CZ3 A:TRP55 4.4 35.6 1.0 C16 A:3FS301 4.5 56.3 1.0 O A:HOH423 4.9 39.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human 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 Human Adenovirus 8 Protease with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:56.5 occ:1.00 CL2 A:3FS301 0.0 56.5 1.0 C17 A:3FS301 1.8 56.1 1.0 C18 A:3FS301 2.7 55.4 1.0 C16 A:3FS301 2.8 56.3 1.0 O A:ALA46 3.1 41.1 1.0 N A:ARG48 3.4 45.3 1.0 C A:GLY47 3.5 47.9 1.0 CA A:ARG48 3.5 45.4 1.0 CB A:ASP26 3.5 35.3 1.0 OD1 A:ASN44 3.5 34.7 1.0 O A:GLY47 3.6 47.5 1.0 CA A:GLY52 3.6 42.0 1.0 CG A:ASN44 3.6 45.3 1.0 CB A:ASN44 3.6 33.2 1.0 C A:ALA46 3.8 42.1 1.0 N A:GLY52 3.8 42.9 1.0 CA A:ASP26 4.0 33.9 1.0 C19 A:3FS301 4.0 54.7 1.0 C15 A:3FS301 4.1 54.0 1.0 CA A:GLY47 4.2 42.9 1.0 N A:GLY47 4.3 41.9 1.0 ND2 A:ASN44 4.3 29.9 1.0 CG A:ARG48 4.4 56.7 1.0 C A:ARG48 4.5 49.9 1.0 C A:GLY51 4.6 46.8 1.0 CB A:ARG48 4.6 45.5 1.0 C20 A:3FS301 4.6 54.9 1.0 OG1 A:THR50 4.6 52.4 1.0 O A:ARG48 4.7 49.0 1.0 CA A:ALA46 4.7 36.0 1.0 CB A:ALA46 4.8 36.8 1.0 CG A:ASP26 4.9 46.1 1.0 N A:ASP26 4.9 33.2 1.0 C A:GLY52 4.9 43.1 1.0 O A:GLY51 5.0 46.8 1.0 N A:ALA46 5.0 35.9 1.0

A.Mac Sweeney, P.Grosche, D.Ellis, K.Combrink, P.Erbel, N.Hughes, F.Sirockin, S.Melkko, A.Bernardi, P.Ramage, N.Jarousse, E.Altmann. Discovery and Structure-Based Optimization of Adenain Inhibitors. Acs Med.Chem.Lett. V. 5 937 2014.
ISSN: ISSN 1948-5875
PubMed: 25147618
DOI: 10.1021/ML500224T