Chlorine 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:

Bromine	(Br)	2 atoms
Cadmium	(Cd)	4 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl501 b:18.1 occ:1.00 CD A:CD1002 2.5 19.3 1.0 ND2 A:ASN120 3.3 15.5 1.0 O A:HOH15 3.3 19.4 1.0 O A:HOH7 3.5 19.7 1.0 OD2 A:ASP116 3.6 18.7 1.0 CE2 A:PHE121 3.6 16.2 1.0 CB A:CYS65 3.7 19.3 1.0 OE2 A:GLU92 3.8 23.3 1.0 CD2 A:LEU74 3.8 22.7 1.0 CZ A:PHE121 3.8 17.9 1.0 SG A:CYS65 3.9 17.1 1.0 OD1 A:ASN120 4.0 18.4 1.0 N A:CYS65 4.1 19.5 1.0 CG A:ASN120 4.1 18.2 1.0 CD A:GLU92 4.1 20.7 1.0 CG A:ASP116 4.2 18.2 1.0 OD1 A:ASP116 4.3 19.1 1.0 CG A:GLU92 4.4 21.1 1.0 CA A:CYS65 4.4 18.9 1.0 C A:ASP64 4.6 19.8 1.0 MG A:MG754 4.6 33.7 1.0 OE1 A:GLU92 4.8 22.4 1.0 CD2 A:PHE121 4.9 17.5 1.0 O A:HOH14 4.9 15.8 1.0 CA A:ASP64 5.0 20.2 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl502 b:18.7 occ:1.00 CD B:CD1004 2.5 19.2 1.0 O B:HOH10 3.3 21.6 1.0 ND2 B:ASN120 3.4 14.7 1.0 O B:HOH6 3.5 18.4 1.0 OD2 B:ASP116 3.6 20.8 1.0 CB B:CYS65 3.6 18.8 1.0 CE2 B:PHE121 3.7 18.4 1.0 OE2 B:GLU92 3.7 21.6 1.0 CZ B:PHE121 3.8 18.6 1.0 CD2 B:LEU74 3.9 20.9 1.0 SG B:CYS65 3.9 17.6 1.0 OD1 B:ASN120 4.0 19.6 1.0 N B:CYS65 4.1 19.1 1.0 CD B:GLU92 4.1 20.9 1.0 CG B:ASN120 4.1 17.4 1.0 CG B:ASP116 4.2 18.7 1.0 OD1 B:ASP116 4.3 18.9 1.0 CG B:GLU92 4.4 20.6 1.0 CA B:CYS65 4.4 18.4 1.0 C B:ASP64 4.5 19.4 1.0 O B:HOH228 4.6 21.2 1.0 OE1 B:GLU92 4.8 22.7 1.0 CD2 B:PHE121 4.9 17.3 1.0 O B:HOH12 5.0 14.7 1.0 CA B:ASP64 5.0 20.0 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