Chlorine 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:

Arsenic	(As)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Hiv Integrase (pdb code 3lpu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hiv Integrase, PDB code: 3lpu:

Chlorine binding site 1 out of 1 in the Hiv Integrase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:39.0 occ:1.00 CL A:9761 0.0 39.0 1.0 C1 A:9761 1.8 36.1 1.0 C6 A:9761 2.7 34.2 1.0 C2 A:9761 2.8 35.5 1.0 O A:HOH481 3.4 60.7 1.0 CG2 A:THR124 3.4 25.2 1.0 CB A:ALA128 3.6 17.5 1.0 O A:HOH474 3.9 47.5 1.0 C5 A:9761 4.0 33.8 1.0 O A:THR124 4.0 22.1 1.0 C3 A:9761 4.1 34.8 1.0 O A:HOH485 4.5 56.8 1.0 C A:THR124 4.6 22.8 1.0 C4 A:9761 4.6 34.0 1.0 CB A:THR124 4.7 24.3 1.0 CA A:ALA128 4.9 17.0 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