Magnesium 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
Bromine	(Br)	2 atoms
Cadmium	(Cd)	4 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was determined in the Fragment-Based Approach to the Design of Ligands Targeting A Novel Site on Hiv-1 Integrase, PDB code: 3ao2:

Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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:Mg754 b:33.7 occ:1.00 OD2 A:ASP116 2.8 18.7 1.0 OD1 A:ASP64 2.8 29.2 1.0 N A:CYS65 3.0 19.5 1.0 O A:HOH245 3.1 35.3 1.0 CA A:ASP64 3.3 20.2 1.0 CB A:ASP64 3.4 20.9 1.0 CG A:ASP64 3.5 24.3 1.0 SG A:CYS65 3.6 17.1 1.0 C A:ASP64 3.6 19.8 1.0 CG A:ASP116 3.6 18.2 1.0 CB A:ASP116 3.7 19.2 1.0 O A:HOH15 3.8 19.4 1.0 CD A:CD1002 4.0 19.3 1.0 O A:CYS65 4.0 20.3 1.0 CA A:CYS65 4.1 18.9 1.0 CB A:CYS65 4.4 19.3 1.0 O A:LEU63 4.4 18.1 1.0 N A:ASP64 4.6 18.7 1.0 C A:CYS65 4.6 20.3 1.0 CL A:CL501 4.6 18.1 1.0 OD1 A:ASP116 4.8 19.1 1.0 OD2 A:ASP64 4.8 27.2 1.0 O A:ASP64 4.9 19.3 1.0 O A:HOH14 4.9 15.8 1.0 O A:HOH232 4.9 33.4 1.0 N A:ASP116 4.9 18.1 1.0 CA A:ASP116 4.9 19.1 1.0 C A:LEU63 4.9 18.4 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