Chlorine in PDB 3lpt: Hiv Integrase

The structure of Hiv Integrase, PDB code: 3lpt 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)	31.55 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.000, 72.000, 65.490, 90.00, 90.00, 120.00
R / Rfree (%)	23.1 / 27.2

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

Chlorine binding site 1 out of 2 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:40.7 occ:1.00 CL A:7231 0.0 40.7 1.0 C14 A:7231 1.8 38.1 1.0 C13 A:7231 2.7 36.6 1.0 C15 A:7231 2.8 37.9 1.0 CG2 A:THR124 3.2 24.9 1.0 CB A:ALA128 3.7 16.9 1.0 C5 A:7231 4.0 36.4 1.0 O1 A:PEG213 4.1 56.5 1.0 O A:THR124 4.1 20.0 1.0 C16 A:7231 4.1 36.9 1.0 C1 A:PEG213 4.5 56.7 1.0 C A:THR124 4.6 21.2 1.0 CB A:THR124 4.6 23.2 1.0 C6 A:7231 4.6 36.3 1.0 O2 A:PEG213 4.7 56.5 1.0 C2 A:PEG213 4.9 56.3 1.0 CA A:ALA128 4.9 16.4 1.0

Chlorine binding site 2 out of 2 in the Hiv Integrase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl474 b:0.3 occ:1.00 O A:HOH452 3.0 49.7 1.0 C2 A:P034 3.6 87.7 1.0 C7 A:P034 3.6 87.7 1.0 C3 A:P034 3.6 87.8 1.0 CB A:GLU170 3.8 35.0 1.0 OE2 A:GLU170 3.8 43.0 1.0 O3 A:P034 4.2 87.8 1.0 O2 A:P034 4.2 87.8 1.0 N A:GLU170 4.3 34.5 1.0 O A:HOH462 4.5 52.4 1.0 C6 A:P034 4.5 87.7 1.0 O1 A:P034 4.6 87.7 1.0 C1 A:P034 4.6 87.6 1.0 O4 A:P034 4.6 87.8 1.0 O A:HOH461 4.6 41.4 1.0 CA A:GLU170 4.6 34.1 1.0 C4 A:P034 4.7 87.7 1.0 CD A:GLU170 4.7 42.0 1.0 C8 A:P034 4.8 87.7 1.0 CG A:GLU170 4.8 37.8 1.0 C5 A:P034 4.9 87.8 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