Chlorine in PDB 3wng: Cyclic Hexapeptide Pkidnp in Complex with Hiv-1 Integrase

The structure of Cyclic Hexapeptide Pkidnp in Complex with Hiv-1 Integrase, PDB code: 3wng 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)	40.07 / 1.75
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	50.250, 50.250, 102.710, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 22.2

The structure of Cyclic Hexapeptide Pkidnp 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 Pkidnp in Complex with Hiv-1 Integrase (pdb code 3wng). 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 Pkidnp in Complex with Hiv-1 Integrase, PDB code: 3wng:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cyclic Hexapeptide Pkidnp 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 Pkidnp in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:16.1 occ:1.00 CD A:CD1002 2.5 17.2 1.0 O A:HOH1102 3.2 17.0 1.0 ND2 A:ASN120 3.3 14.9 1.0 O A:HOH1101 3.5 15.0 1.0 OD2 A:ASP116 3.6 18.6 1.0 CB A:CYS65 3.6 17.2 1.0 OE2 A:GLU92 3.7 17.5 1.0 SG A:CYS65 3.8 16.8 1.0 CE2 A:PHE121 3.9 16.8 1.0 CD2 A:LEU74 3.9 18.1 1.0 OD1 A:ASN120 4.0 20.8 1.0 CZ A:PHE121 4.1 18.2 1.0 CD A:GLU92 4.1 17.9 1.0 CG A:ASN120 4.1 16.6 1.0 N A:CYS65 4.1 18.1 1.0 CG A:ASP116 4.2 15.8 1.0 OD1 A:ASP116 4.3 18.4 1.0 CG A:GLU92 4.3 16.7 1.0 CA A:CYS65 4.4 15.7 1.0 C A:ASP64 4.5 19.8 1.0 O A:HOH1115 4.6 19.1 1.0 OE1 A:GLU92 4.8 20.7 1.0 O A:ASP64 5.0 17.1 1.0

Chlorine binding site 2 out of 2 in the Cyclic Hexapeptide Pkidnp 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 Pkidnp in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:16.7 occ:1.00 CD B:CD302 2.5 17.3 1.0 O B:HOH402 3.2 16.4 1.0 ND2 B:ASN120 3.3 15.7 1.0 O B:HOH401 3.5 15.7 1.0 OD2 B:ASP116 3.5 18.9 1.0 CB B:CYS65 3.7 17.7 1.0 OE2 B:GLU92 3.7 17.7 1.0 CE2 B:PHE121 3.8 17.2 1.0 SG B:CYS65 3.9 16.8 1.0 CD2 B:LEU74 3.9 17.0 1.0 OD1 B:ASN120 4.0 19.7 1.0 CZ B:PHE121 4.0 17.6 1.0 CG B:ASN120 4.1 17.2 1.0 CD B:GLU92 4.1 17.1 1.0 N B:CYS65 4.1 17.2 1.0 CG B:ASP116 4.2 15.7 1.0 OD1 B:ASP116 4.3 19.2 1.0 CG B:GLU92 4.4 16.7 1.0 CA B:CYS65 4.5 15.9 1.0 O B:HOH413 4.6 19.8 1.0 C B:ASP64 4.6 20.2 1.0 OE1 B:GLU92 4.9 21.5 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.