Chlorine in PDB 3wne: Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase

The structure of Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase, PDB code: 3wne was solved by J.Wielens, D.K.Chalmers, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.70 / 1.70
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.680, 49.680, 102.930, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 22.8

The structure of Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase also contains other interesting chemical elements:

Cadmium

(Cd)

4 atoms

The binding sites of Chlorine atom in the Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase (pdb code 3wne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase, PDB code: 3wne:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cyclic Hexapeptide Pkidng in Complex with 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 Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:23.3 occ:1.00 CD A:CD1002 2.5 24.0 1.0 O A:HOH1128 3.3 26.1 1.0 ND2 A:ASN120 3.4 22.1 1.0 OD2 A:ASP116 3.6 28.0 1.0 O A:HOH1134 3.6 23.7 1.0 CB A:CYS65 3.7 26.3 1.0 CE2 A:PHE121 3.8 24.7 1.0 CD2 A:LEU74 3.8 24.4 1.0 SG A:CYS65 3.9 25.6 1.0 CZ A:PHE121 4.0 26.7 1.0 OE2 A:GLU92 4.0 27.5 1.0 N A:CYS65 4.0 24.5 1.0 OD1 A:ASN120 4.0 24.5 1.0 CG A:ASN120 4.2 24.6 1.0 CG A:ASP116 4.3 24.6 1.0 CA A:CYS65 4.4 23.7 1.0 OD1 A:ASP116 4.4 24.9 1.0 CD A:GLU92 4.4 24.7 1.0 C A:ASP64 4.4 24.8 1.0 CG A:GLU92 4.6 23.1 1.0 O A:HOH1125 4.6 26.8 1.0 CA A:ASP64 4.9 24.2 1.0 O A:ASP64 4.9 23.0 1.0 CD2 A:PHE121 5.0 23.1 1.0

Chlorine binding site 2 out of 2 in the Cyclic Hexapeptide Pkidng in Complex with 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 Cyclic Hexapeptide Pkidng in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:24.4 occ:1.00 CD B:CD302 2.5 24.2 1.0 O B:HOH426 3.2 25.8 1.0 ND2 B:ASN120 3.4 20.6 1.0 OD2 B:ASP116 3.6 26.3 1.0 O B:HOH420 3.6 21.1 1.0 CB B:CYS65 3.7 26.9 1.0 OE2 B:GLU92 3.7 30.3 1.0 CE2 B:PHE121 3.7 26.1 1.0 CD2 B:LEU74 3.8 23.3 1.0 SG B:CYS65 3.9 24.6 1.0 CZ B:PHE121 3.9 24.9 1.0 OD1 B:ASN120 4.0 26.3 1.0 CG B:ASN120 4.1 25.0 1.0 N B:CYS65 4.2 24.8 1.0 CD B:GLU92 4.3 28.2 1.0 CG B:ASP116 4.3 25.1 1.0 OD1 B:ASP116 4.3 24.0 1.0 CG B:GLU92 4.5 24.0 1.0 CA B:CYS65 4.5 24.1 1.0 C B:ASP64 4.6 24.8 1.0 O B:HOH417 4.6 27.4 1.0 O B:HOH419 4.8 20.3 1.0 CA B:ASP64 4.9 24.8 1.0 CD2 B:PHE121 4.9 24.6 1.0

S.E.Northfield, J.Wielens, S.J.Headey, M.Mulcair, M.J.Scanlon, M.W.Parker, P.E.Thompson, D.K.Chalmers. Hexapeptide Mimetics of Ledgf in Complex with Hiv-1 Integrase To Be Published.