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

The structure of Crystal Structure of Human Adenovirus 8 Protease in Complex with A Nitrile Inhibitor, PDB code: 4pis 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)	36.43 / 2.10
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	42.061, 42.061, 193.238, 90.00, 90.00, 120.00
R / Rfree (%)	23.2 / 27.9

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

Chlorine binding site 1 out of 2 in the Crystal Structure of Human 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 Human Adenovirus 8 Protease in Complex with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:63.4 occ:1.00 CL1 A:3FU301 0.0 63.4 1.0 C11 A:3FU301 1.7 62.6 1.0 C10 A:3FU301 2.7 63.3 1.0 C12 A:3FU301 2.8 60.8 1.0 NH1 A:ARG48 3.0 73.2 1.0 O A:THR24 3.5 44.5 1.0 C A:HIS25 3.7 43.4 1.0 C A:THR24 3.7 46.2 1.0 CA A:HIS25 3.8 41.6 1.0 CD A:GLU5 3.8 80.1 1.0 CZ A:ARG48 3.8 87.1 1.0 N A:HIS25 3.8 42.0 1.0 OE1 A:GLU5 3.8 85.0 1.0 OE2 A:GLU5 3.9 61.9 1.0 CB A:GLU5 3.9 48.2 1.0 O A:HIS25 3.9 43.3 1.0 C9 A:3FU301 4.0 63.3 1.0 CH2 A:TRP55 4.0 46.2 1.0 C13 A:3FU301 4.1 60.1 1.0 N A:ASP26 4.3 39.7 1.0 CG A:GLU5 4.3 61.7 1.0 OG1 A:THR24 4.3 61.1 1.0 NH2 A:ARG48 4.4 67.2 1.0 CB A:THR24 4.5 48.8 1.0 CZ3 A:TRP55 4.5 45.8 1.0 C14 A:3FU301 4.5 62.1 1.0 NE A:ARG48 4.6 76.9 1.0 CA A:THR24 4.7 42.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human 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 Human Adenovirus 8 Protease in Complex with A Nitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:57.6 occ:1.00 CL2 A:3FU301 0.0 57.6 1.0 C13 A:3FU301 1.8 60.1 1.0 C12 A:3FU301 2.7 60.8 1.0 C14 A:3FU301 2.8 62.1 1.0 O A:ALA46 3.2 48.0 1.0 CG A:ASN44 3.5 47.8 1.0 CA A:GLY52 3.5 49.8 1.0 CB A:ASN44 3.5 37.2 1.0 OD1 A:ASN44 3.5 40.1 1.0 N A:ARG48 3.6 48.0 1.0 C A:GLY47 3.6 51.1 1.0 O A:GLY47 3.6 49.7 1.0 CA A:ARG48 3.6 49.1 1.0 CB A:ASP26 3.7 41.9 1.0 N A:GLY52 3.7 51.0 1.0 C A:ALA46 3.8 48.5 1.0 C11 A:3FU301 4.1 62.6 1.0 C9 A:3FU301 4.1 63.3 1.0 CA A:ASP26 4.1 40.2 1.0 ND2 A:ASN44 4.1 34.6 1.0 N A:GLY47 4.3 48.4 1.0 CA A:GLY47 4.3 48.4 1.0 C10 A:3FU301 4.6 63.3 1.0 C A:GLY51 4.6 55.3 1.0 CA A:ALA46 4.6 42.6 1.0 C A:ARG48 4.6 54.9 1.0 CB A:ALA46 4.6 42.9 1.0 CB A:ARG48 4.6 50.0 1.0 C A:GLY52 4.8 52.2 1.0 N A:ALA46 4.8 42.0 1.0 O A:ARG48 4.8 54.5 1.0 O4 A:3FU301 4.9 62.4 1.0 CA A:ASN44 4.9 40.0 1.0 CG A:ASP26 5.0 52.2 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