Bromine in PDB 3ao5: Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase

The structure of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase, PDB code: 3ao5 was solved by J.Wielens, S.J.Headey, M.W.Parker, D.K.Chalmers, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.57 / 1.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.032, 49.032, 103.724, 90.00, 90.00, 120.00
R / Rfree (%)	24.3 / 28.9

The structure of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Cadmium	(Cd)	4 atoms

The binding sites of Bromine atom in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase (pdb code 3ao5). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase, PDB code: 3ao5:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br213 b:32.2 occ:0.47 BR15 A:BBY213 0.0 32.2 0.5 C4 A:BBY213 1.9 19.6 0.5 C3 A:BBY213 2.9 20.2 0.5 C5 A:BBY213 2.9 18.7 0.5 CE1 A:HIS185 3.3 18.0 1.0 O B:GLY106 3.4 14.3 1.0 O9 A:BBY213 3.4 22.2 0.5 NE2 A:HIS185 3.7 21.9 1.0 ND1 A:HIS185 3.7 18.0 1.0 CB A:ASN184 3.8 12.2 1.0 C B:GLY106 3.9 13.4 1.0 C B:ARG107 4.0 16.5 1.0 O B:ARG107 4.1 16.1 1.0 O A:ASN184 4.1 15.9 1.0 C2 A:BBY213 4.2 20.1 0.5 N B:TRP108 4.2 14.0 1.0 N B:ARG107 4.3 13.9 1.0 CD2 A:HIS185 4.3 19.1 1.0 C A:ASN184 4.3 17.1 1.0 CG A:HIS185 4.3 17.4 1.0 C6 A:BBY213 4.3 18.7 0.5 CA B:ARG107 4.3 11.7 1.0 C B:TRP108 4.4 16.1 1.0 CA A:GLY197 4.4 14.7 1.0 O B:TRP108 4.4 16.9 1.0 O B:ALA105 4.4 12.8 1.0 CA B:TRP108 4.5 16.5 1.0 CE2 A:TYR83 4.6 14.8 1.0 CA A:ASN184 4.7 14.6 1.0 N A:HIS185 4.7 15.9 1.0 N B:PRO109 4.8 18.3 1.0 C1 A:BBY213 4.8 21.1 0.5 CG A:ASN184 4.8 16.5 1.0 C8 A:BBY213 4.8 17.3 0.5 CA B:GLY106 4.9 15.1 1.0 ND2 A:ASN184 4.9 14.7 1.0

Bromine binding site 2 out of 2 in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:32.7 occ:0.52 BR15 B:BBY1 0.0 32.7 0.5 C4 B:BBY1 1.9 19.1 0.5 C3 B:BBY1 2.9 18.7 0.5 C5 B:BBY1 2.9 17.9 0.5 O A:GLY106 3.4 14.3 1.0 CE1 B:HIS185 3.4 18.2 1.0 O9 B:BBY1 3.4 20.3 0.5 ND1 B:HIS185 3.7 17.9 1.0 CB B:ASN184 3.8 15.3 1.0 NE2 B:HIS185 3.8 20.7 1.0 C A:ARG107 3.9 16.6 1.0 C A:GLY106 4.0 14.6 1.0 O A:ARG107 4.0 15.3 1.0 N A:TRP108 4.1 17.2 1.0 O B:ASN184 4.2 15.8 1.0 C2 B:BBY1 4.2 19.3 0.5 C6 B:BBY1 4.3 18.1 0.5 C B:ASN184 4.3 15.7 1.0 CA B:GLY197 4.3 14.0 1.0 C A:TRP108 4.3 15.0 1.0 CG B:HIS185 4.3 17.4 1.0 CA A:ARG107 4.4 12.2 1.0 N A:ARG107 4.4 12.2 1.0 CD2 B:HIS185 4.4 18.4 1.0 CA A:TRP108 4.4 16.0 1.0 O A:TRP108 4.5 16.4 1.0 O A:ALA105 4.5 11.9 1.0 CE2 B:TYR83 4.6 15.3 1.0 N A:PRO109 4.7 17.4 1.0 N B:HIS185 4.7 16.2 1.0 CA B:ASN184 4.7 13.3 1.0 C1 B:BBY1 4.8 21.3 0.5 CG B:ASN184 4.8 14.8 1.0 C8 B:BBY1 4.8 16.8 0.5 CA A:GLY106 4.9 13.6 1.0 ND2 B:ASN184 4.9 11.1 1.0

J.Wielens, S.J.Headey, J.J.Deadman, D.I.Rhodes, M.W.Parker, D.K.Chalmers, M.J.Scanlon. Fragment-Based Design of Ligands Targeting A Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus 1 Chemmedchem V. 6 258 2011.
ISSN: ISSN 1860-7179
PubMed: 21275048
DOI: 10.1002/CMDC.201000483