Bromine in PDB 3ao2: 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: 3ao2 was solved by J.Wielens, D.K.Chalmers, S.J.Headey, M.W.Parker, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.75 / 1.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.160, 49.160, 103.120, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 21.7

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
Magnesium	(Mg)	1 atom

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 3ao2). 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: 3ao2:
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:Br1 b:33.7 occ:1.00 BR15 A:AVX1 0.0 33.7 1.0 C4 A:AVX1 1.9 30.0 1.0 C5 A:AVX1 2.8 28.3 1.0 C3 A:AVX1 2.8 29.9 1.0 O9 A:AVX1 3.3 28.9 1.0 O B:GLY106 3.3 13.9 1.0 CE1 A:HIS185 3.5 17.3 1.0 CB A:ASN184 3.7 13.8 1.0 C B:ARG107 3.8 14.7 1.0 ND1 A:HIS185 3.8 16.3 1.0 C B:GLY106 3.9 13.8 1.0 N B:TRP108 3.9 15.6 1.0 NE2 A:HIS185 3.9 17.4 1.0 O B:ARG107 4.0 14.4 1.0 C2 A:AVX1 4.2 31.5 1.0 C6 A:AVX1 4.2 28.3 1.0 N B:ARG107 4.2 13.3 1.0 O A:ASN184 4.2 14.5 1.0 CA B:ARG107 4.2 14.1 1.0 C B:TRP108 4.3 16.2 1.0 CA B:TRP108 4.3 15.9 1.0 CA A:GLY197 4.4 14.9 1.0 C A:ASN184 4.4 14.2 1.0 O B:TRP108 4.4 16.7 1.0 CG A:HIS185 4.4 15.2 1.0 O B:ALA105 4.4 13.3 1.0 CE2 A:TYR83 4.4 13.1 1.0 CD2 A:HIS185 4.5 16.8 1.0 CG A:ASN184 4.7 12.1 1.0 C8 A:AVX1 4.7 23.3 1.0 ND2 A:ASN184 4.7 11.3 1.0 CA A:ASN184 4.7 13.0 1.0 N B:PRO109 4.7 17.6 1.0 C1 A:AVX1 4.7 30.6 1.0 CA B:GLY106 4.8 12.8 1.0 N A:HIS185 4.8 14.8 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:33.9 occ:1.00 BR15 B:AVX1 0.0 33.9 1.0 C4 B:AVX1 1.9 31.1 1.0 C5 B:AVX1 2.8 29.9 1.0 C3 B:AVX1 2.9 31.3 1.0 O9 B:AVX1 3.2 30.1 1.0 O A:GLY106 3.4 14.1 1.0 CE1 B:HIS185 3.6 17.2 1.0 CB B:ASN184 3.7 13.8 1.0 C A:ARG107 3.8 13.8 1.0 C A:GLY106 3.8 13.8 1.0 ND1 B:HIS185 3.9 17.4 1.0 N A:TRP108 3.9 14.7 1.0 NE2 B:HIS185 3.9 19.2 1.0 O A:ARG107 4.0 14.6 1.0 N A:ARG107 4.1 13.5 1.0 CA A:ARG107 4.2 13.7 1.0 C2 B:AVX1 4.2 32.5 1.0 C6 B:AVX1 4.2 28.8 1.0 C A:TRP108 4.3 15.3 1.0 O B:ASN184 4.3 15.2 1.0 CA A:TRP108 4.3 15.0 1.0 CA B:GLY197 4.4 14.7 1.0 C B:ASN184 4.4 14.2 1.0 O A:TRP108 4.4 15.6 1.0 CG B:HIS185 4.4 16.0 1.0 O A:ALA105 4.5 13.2 1.0 CE2 B:TYR83 4.5 13.6 1.0 CD2 B:HIS185 4.5 17.0 1.0 C8 B:AVX1 4.6 24.7 1.0 CG B:ASN184 4.7 13.8 1.0 ND2 B:ASN184 4.7 10.4 1.0 CA B:ASN184 4.7 13.6 1.0 N A:PRO109 4.7 17.1 1.0 C1 B:AVX1 4.7 31.4 1.0 CA A:GLY106 4.8 13.0 1.0 N B:HIS185 4.8 14.6 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