Chlorine in PDB 3vq8: Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol

The structure of Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol, PDB code: 3vq8 was solved by J.Wielens, D.K.Chalmers, M.W.Parker, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.80 / 1.60
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.100, 49.100, 103.570, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 26

The structure of Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol also contains other interesting chemical elements:

Cadmium

(Cd)

4 atoms

The binding sites of Chlorine atom in the Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol (pdb code 3vq8). 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-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol, PDB code: 3vq8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:16.2 occ:1.00 CD A:CD1002 2.5 15.9 1.0 O A:HOH1106 3.3 18.2 1.0 ND2 A:ASN120 3.4 11.8 1.0 O A:HOH1108 3.4 12.3 1.0 CB A:CYS65 3.6 11.8 1.0 OD2 A:ASP116 3.7 15.9 1.0 OE2 A:GLU92 3.7 17.3 1.0 CE2 A:PHE121 3.7 14.5 1.0 SG A:CYS65 3.9 14.0 1.0 CD2 A:LEU74 3.9 14.8 1.0 CZ A:PHE121 3.9 15.2 1.0 OD1 A:ASN120 4.0 14.0 1.0 CD A:GLU92 4.1 17.3 1.0 N A:CYS65 4.1 16.1 1.0 CG A:ASN120 4.2 13.8 1.0 CG A:ASP116 4.3 15.5 1.0 OD1 A:ASP116 4.3 14.7 1.0 CG A:GLU92 4.4 13.8 1.0 CA A:CYS65 4.4 16.0 1.0 C A:ASP64 4.6 16.6 1.0 OE1 A:GLU92 4.7 20.2 1.0 O A:HOH1134 4.8 24.1 1.0 O A:HOH1103 4.9 12.3 1.0 CD2 A:PHE121 4.9 14.2 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 in Core Domain in Complex with (3R)-3,4-Dihydro-2H-Chromen-3- Ylmethanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:15.7 occ:1.00 CD B:CD302 2.5 16.1 1.0 O B:HOH409 3.4 17.9 1.0 O B:HOH407 3.4 12.3 1.0 ND2 B:ASN120 3.4 13.2 1.0 OD2 B:ASP116 3.6 15.1 1.0 CB B:CYS65 3.6 10.8 1.0 OE2 B:GLU92 3.6 16.0 1.0 CE2 B:PHE121 3.8 14.1 1.0 SG B:CYS65 3.8 13.8 1.0 CD2 B:LEU74 3.9 14.3 1.0 CZ B:PHE121 3.9 14.3 1.0 OD1 B:ASN120 4.0 14.4 1.0 CD B:GLU92 4.1 16.7 1.0 N B:CYS65 4.1 16.0 1.0 CG B:ASN120 4.2 14.4 1.0 OD1 B:ASP116 4.3 13.6 1.0 CG B:ASP116 4.3 13.7 1.0 CG B:GLU92 4.4 14.3 1.0 CA B:CYS65 4.4 15.0 1.0 C B:ASP64 4.5 16.6 1.0 OE1 B:GLU92 4.7 20.5 1.0 O B:HOH413 4.7 22.4 1.0 O B:HOH405 4.8 13.0 1.0 CD2 B:PHE121 4.9 14.0 1.0 CA B:ASP64 5.0 18.1 1.0

J.Wielens, S.J.Headey, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J Biomol Screen V. 18 147 2013.
ISSN: ISSN 1087-0571
PubMed: 23139382
DOI: 10.1177/1087057112465979