Arsenic in PDB 3lpu: Hiv Integrase

The structure of Hiv Integrase, PDB code: 3lpu was solved by S.Nicolet, F.Christ, A.Voet, A.Marchand, S.V.Strelkov, M.De Maeyer, P.Chaltin, Z.Debyzer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.20 / 1.95
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.050, 72.050, 66.350, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 22.1

The structure of Hiv Integrase also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Arsenic atom in the Hiv Integrase (pdb code 3lpu). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Hiv Integrase, PDB code: 3lpu:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Hiv Integrase


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Hiv Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:As65 b:25.1 occ:1.00 AS A:CAF65 0.0 25.1 1.0 O1 A:CAF65 2.0 26.9 1.0 CE1 A:CAF65 2.0 24.3 1.0 SG A:CAF65 2.2 22.2 1.0 CB A:CAF65 3.1 21.1 1.0 OD1 A:ASN120 3.5 22.1 1.0 N A:CAF65 3.6 20.4 1.0 ND2 A:ASN120 3.7 19.6 1.0 CG A:ASN120 3.7 21.4 1.0 O A:HOH305 3.7 22.3 1.0 CA A:CAF65 3.9 21.6 1.0 CG A:GLU92 4.0 29.5 1.0 O A:HOH341 4.1 36.0 1.0 OE1 A:GLU92 4.1 32.9 1.0 C A:ASP64 4.1 20.3 1.0 OG1 A:THR97 4.5 18.7 1.0 CD A:GLU92 4.5 31.2 1.0 CA A:ASP64 4.7 20.0 1.0 O A:ASP64 4.7 20.1 1.0 CB A:ASN120 4.8 21.0 1.0 O A:HOH495 4.9 34.5 1.0 O A:HOH309 5.0 26.1 1.0

Arsenic binding site 2 out of 2 in the Hiv Integrase


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Hiv Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:As130 b:32.9 occ:1.00 AS A:CAF130 0.0 32.9 1.0 O1 A:CAF130 1.9 29.2 1.0 CE1 A:CAF130 2.0 31.5 1.0 SG A:CAF130 2.2 21.0 1.0 CB A:CAF130 3.1 17.9 1.0 CG2 A:ILE135 4.5 20.8 1.0 CA A:CAF130 4.5 17.0 1.0 O A:ILE135 4.6 21.6 1.0 CG1 A:VAL126 4.7 18.7 1.0 CD2 A:PHE121 4.7 23.0 1.0 N A:GLN137 4.8 28.5 1.0 CG A:PHE121 4.8 22.5 1.0 C A:LYS136 4.8 26.8 1.0 O A:LYS136 4.9 25.7 1.0 O A:VAL126 5.0 16.8 1.0 CA A:GLN137 5.0 30.6 1.0

F.Christ, A.Voet, A.Marchand, S.Nicolet, B.A.Desimmie, D.Marchand, D.Bardiot, N.J.Van Der Veken, B.Van Remoortel, S.V.Strelkov, M.De Maeyer, P.Chaltin, Z.Debyser. Rational Design of Small-Molecule Inhibitors of the Ledgf/P75-Integrase Interaction and Hiv Replication. Nat.Chem.Biol. V. 6 442 2010.
ISSN: ISSN 1552-4450
PubMed: 20473303
DOI: 10.1038/NCHEMBIO.370