Chlorine in PDB 3zsr: Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design

The structure of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design, PDB code: 3zsr was solved by T.S.Peat, J.Newman, D.I.Rhodes, N.Vandergraaff, G.Le, E.D.Jones, J.A.Smith, J.A.V.Coates, N.Thienthong, O.Dolezal, J.H.Ryan, G.P.Savage, C.L.Francis, J.J.Deadman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.27 / 1.70
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.778, 70.778, 67.096, 90.00, 90.00, 120.00
R / Rfree (%)	16.804 / 19.261

The binding sites of Chlorine atom in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design (pdb code 3zsr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design, PDB code: 3zsr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1213 b:63.8 occ:1.00 CE1 A:HIS185 3.6 18.6 1.0 NE2 A:HIS185 3.6 19.2 1.0 O A:HOH2104 3.7 26.9 1.0 O A:HOH2105 3.9 33.4 1.0 ND1 A:HIS185 4.0 18.4 1.0 CD2 A:HIS185 4.1 18.9 1.0 CA A:GLY197 4.2 17.8 1.0 C B:TRP108 4.2 13.7 1.0 N B:PRO109 4.3 14.6 1.0 O B:GLY106 4.3 14.0 1.0 CG A:HIS185 4.3 17.5 1.0 O B:TRP108 4.4 12.9 1.0 O A:ASN184 4.4 15.5 1.0 O A:HOH2103 4.4 36.4 1.0 CB A:ASN184 4.5 12.2 1.0 C B:ARG107 4.5 13.2 1.0 N B:TRP108 4.5 13.3 1.0 O B:ARG107 4.6 14.6 1.0 CA B:TRP108 4.6 13.6 1.0 O B:ALA105 4.6 11.9 1.0 CA B:PRO109 4.6 15.4 1.0 O A:HOH2102 4.6 17.6 1.0 O B:HOH2035 4.7 33.7 1.0 CD B:PRO109 4.7 14.7 1.0 C A:ASN184 4.7 14.4 1.0 C B:GLY106 4.8 12.6 1.0 CB B:PRO109 4.8 15.5 1.0 C A:GLY197 4.9 18.5 1.0 N A:GLY197 5.0 17.5 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecule Inhibitors of the Ledgf Site of Hiv Type 1 Integrase Identified By Fragment Screening and Structure Based Drug Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1213 b:64.3 occ:1.00 NE2 B:HIS185 3.5 20.3 1.0 CE1 B:HIS185 3.6 18.6 1.0 O B:HOH2083 3.7 28.1 1.0 O B:HOH2084 4.0 34.0 1.0 CD2 B:HIS185 4.0 17.5 1.0 ND1 B:HIS185 4.0 21.8 1.0 C A:TRP108 4.1 13.5 1.0 N A:PRO109 4.2 14.3 1.0 CA B:GLY197 4.2 17.9 1.0 O A:TRP108 4.3 12.8 1.0 CG B:HIS185 4.3 18.2 1.0 O A:GLY106 4.4 13.7 1.0 CA A:PRO109 4.5 15.1 1.0 O B:ASN184 4.5 15.2 1.0 N A:TRP108 4.5 13.1 1.0 CA A:TRP108 4.5 13.1 1.0 O A:ALA105 4.6 11.8 1.0 O A:HOH2049 4.6 33.1 1.0 C A:ARG107 4.6 13.2 1.0 O A:HOH2048 4.6 16.6 1.0 O A:ARG107 4.6 14.8 1.0 CD A:PRO109 4.6 14.4 1.0 CB B:ASN184 4.6 12.4 1.0 CB A:PRO109 4.7 16.2 1.0 C B:ASN184 4.8 14.4 1.0 C A:GLY106 4.8 12.3 1.0 C B:GLY197 5.0 18.9 1.0

T.S.Peat, D.I.Rhodes, N.Vandegraaff, G.Le, J.A.Smith, L.J.Clark, E.D.Jones, J.A.V.Coates, N.Thienthong, J.Newman, O.Dolezal, R.Mulder, J.H.Ryan, G.P.Savage, C.L.Francis, J.J.Deadman. Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified By Fragment Screening and Structure Based Design. Plos One V. 7 40147 2012.
ISSN: ISSN 1932-6203
PubMed: 22808106
DOI: 10.1371/JOURNAL.PONE.0040147