Chlorine in PDB 3wnh: Cyclic Hexapeptide Pkzdnv in Complex with Hiv-1 Integrase

The structure of Cyclic Hexapeptide Pkzdnv in Complex with Hiv-1 Integrase, PDB code: 3wnh 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)	42.82 / 1.50
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.440, 49.440, 101.330, 90.00, 90.00, 120.00
R / Rfree (%)	19 / 22.7

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

Chlorine binding site 1 out of 2 in the Cyclic Hexapeptide Pkzdnv 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 Pkzdnv in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:14.7 occ:1.00 CD A:CD1002 2.5 13.9 1.0 O A:HOH1106 3.2 14.4 1.0 ND2 A:ASN120 3.3 12.3 1.0 O A:HOH1107 3.5 11.0 1.0 CB A:CYS65 3.6 10.2 1.0 OD2 A:ASP116 3.6 13.7 1.0 OE2 A:GLU92 3.7 14.2 1.0 SG A:CYS65 3.8 14.0 1.0 CD2 A:LEU74 3.8 12.4 1.0 CE2 A:PHE121 3.8 13.1 1.0 CZ A:PHE121 3.9 16.5 1.0 N A:CYS65 4.0 13.1 1.0 OD1 A:ASN120 4.1 13.7 1.0 CD A:GLU92 4.1 15.0 1.0 CG A:ASN120 4.2 12.1 1.0 CG A:ASP116 4.2 11.9 1.0 OD1 A:ASP116 4.3 14.5 1.0 CG A:GLU92 4.4 13.1 1.0 CA A:CYS65 4.4 13.9 1.0 C A:ASP64 4.4 15.6 1.0 O A:HOH1122 4.7 19.1 1.0 O A:HOH1104 4.7 12.0 1.0 OE1 A:GLU92 4.8 19.4 1.0 CA A:ASP64 4.8 14.0 1.0 O A:ASP64 4.9 15.4 1.0

Chlorine binding site 2 out of 2 in the Cyclic Hexapeptide Pkzdnv 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 Pkzdnv in Complex with Hiv-1 Integrase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:14.7 occ:1.00 CD B:CD302 2.5 13.8 1.0 O B:HOH409 3.1 13.7 1.0 ND2 B:ASN120 3.3 11.6 1.0 O B:HOH408 3.5 10.9 1.0 CB B:CYS65 3.5 9.5 1.0 OD2 B:ASP116 3.6 14.0 1.0 SG B:CYS65 3.8 14.2 1.0 OE2 B:GLU92 3.8 15.6 1.0 CD2 B:LEU74 3.8 12.4 1.0 CE2 B:PHE121 3.8 11.9 1.0 CZ B:PHE121 4.0 15.9 1.0 N B:CYS65 4.0 13.8 1.0 OD1 B:ASN120 4.0 13.9 1.0 CD B:GLU92 4.1 15.0 1.0 CG B:ASN120 4.2 12.2 1.0 CG B:ASP116 4.2 12.5 1.0 OD1 B:ASP116 4.3 15.3 1.0 CG B:GLU92 4.4 12.3 1.0 CA B:CYS65 4.4 13.5 1.0 C B:ASP64 4.5 15.3 1.0 O B:HOH411 4.7 17.5 1.0 O B:HOH402 4.7 11.8 1.0 OE1 B:GLU92 4.7 18.8 1.0 CA B:ASP64 4.9 14.0 1.0 O B:ASP64 4.9 15.9 1.0 CD2 B:PHE121 5.0 14.2 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.