Chlorine in PDB 3avb: Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site

The structure of Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site, PDB code: 3avb was solved by T.S.Peat, J.J.Deadman, J.Newman, D.I.Rhodes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.28 / 1.85
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	70.899, 70.899, 67.046, 90.00, 90.00, 120.00
R / Rfree (%)	16.3 / 19.4

The binding sites of Chlorine atom in the Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site (pdb code 3avb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site, PDB code: 3avb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl213 b:76.0 occ:1.00 NE2 B:HIS185 3.5 22.9 1.0 CE1 B:HIS185 3.7 18.1 1.0 O B:HOH218 3.9 29.1 1.0 O A:GLY106 4.0 15.4 1.0 CD2 B:HIS185 4.0 18.3 1.0 C A:TRP108 4.0 15.1 1.0 ND1 B:HIS185 4.2 27.9 1.0 O B:HOH223 4.2 34.0 1.0 N A:PRO109 4.2 16.6 1.0 O A:TRP108 4.3 17.7 1.0 C A:ARG107 4.3 15.4 1.0 O A:ARG107 4.3 18.5 1.0 N A:TRP108 4.3 13.9 1.0 O A:HOH252 4.3 37.9 1.0 CA A:TRP108 4.4 12.3 1.0 CA B:GLY197 4.4 18.4 1.0 O A:ALA105 4.4 12.2 1.0 CG B:HIS185 4.4 18.5 1.0 CB B:ASN184 4.5 13.7 1.0 C A:GLY106 4.5 15.1 1.0 O B:ASN184 4.5 15.5 1.0 CA A:PRO109 4.6 17.4 1.0 O A:HOH23 4.6 19.7 1.0 C B:ASN184 4.8 14.6 1.0 CD A:PRO109 4.8 17.8 1.0 O B:HOH285 4.9 35.4 1.0 N A:ARG107 4.9 13.0 1.0 CA A:ARG107 4.9 13.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3 b:52.5 occ:1.00 O A:HOH266 2.7 42.7 1.0 N A:GLU92 3.1 23.6 1.0 CG2 A:VAL72 3.6 28.8 1.0 CA A:ALA91 3.9 28.4 1.0 C A:ALA91 4.0 25.1 1.0 CB A:ALA91 4.0 30.3 1.0 CB A:GLU92 4.0 22.3 1.0 CA A:GLU92 4.1 23.1 1.0 NE2 A:HIS67 4.2 37.4 1.0 O A:GLU92 4.2 29.1 1.0 C A:GLU92 4.7 24.9 1.0 CB A:VAL72 5.0 20.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase in the Ledgf Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl213 b:70.7 occ:1.00 CE1 A:HIS185 3.5 22.8 1.0 NE2 A:HIS185 3.6 25.3 1.0 O A:HOH216 3.8 30.1 1.0 ND1 A:HIS185 4.0 22.8 1.0 C B:TRP108 4.1 15.1 1.0 CD2 A:HIS185 4.1 25.3 1.0 O B:GLY106 4.2 14.8 1.0 N B:PRO109 4.3 16.8 1.0 O A:HOH221 4.3 35.5 1.0 O B:TRP108 4.3 16.2 1.0 CG A:HIS185 4.3 18.9 1.0 CA A:GLY197 4.4 18.5 1.0 C B:ARG107 4.4 14.6 1.0 CA B:TRP108 4.4 13.5 1.0 N B:TRP108 4.5 13.4 1.0 O B:ALA105 4.5 11.9 1.0 O B:ARG107 4.5 16.7 1.0 O A:ASN184 4.5 14.9 1.0 CB A:ASN184 4.5 11.8 1.0 O B:HOH24 4.6 18.6 1.0 C B:GLY106 4.6 15.5 1.0 CA B:PRO109 4.6 18.0 1.0 CD B:PRO109 4.7 18.5 1.0 C A:ASN184 4.8 15.1 1.0 CB B:PRO109 4.9 18.6 1.0

D.I.Rhodes, T.S.Peat, N.Vandegraaff, D.Jeevarajah, J.Newman, J.Martyn, J.A.Coates, N.J.Ede, P.Rea, J.J.Deadman. Crystal Structures of Novel Allosteric Peptide Inhibitors of Hiv Integrase Identify New Interactions at the Ledgf Binding Site. Chembiochem V. 12 2311 2011.
ISSN: ISSN 1439-4227
PubMed: 21850718
DOI: 10.1002/CBIC.201100350