Chlorine in PDB 3vqp: Hiv-1 in Core Domain in Complex with 2,3-Dihydro-1,4-Benzodioxin-5- Ylmethanol

The structure of Hiv-1 in Core Domain in Complex with 2,3-Dihydro-1,4-Benzodioxin-5- Ylmethanol, PDB code: 3vqp 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)	41.06 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.850, 63.180, 82.130, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.6

The structure of Hiv-1 in Core Domain in Complex with 2,3-Dihydro-1,4-Benzodioxin-5- 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 2,3-Dihydro-1,4-Benzodioxin-5- Ylmethanol (pdb code 3vqp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hiv-1 in Core Domain in Complex with 2,3-Dihydro-1,4-Benzodioxin-5- Ylmethanol, PDB code: 3vqp:

Chlorine binding site 1 out of 1 in the Hiv-1 in Core Domain in Complex with 2,3-Dihydro-1,4-Benzodioxin-5- 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 2,3-Dihydro-1,4-Benzodioxin-5- Ylmethanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:49.1 occ:1.00 CD A:CD302 2.6 38.4 1.0 O A:HOH401 3.0 37.5 1.0 OD1 A:ASP116 3.1 41.6 1.0 CE2 A:PHE121 3.3 45.9 1.0 N A:CYS65 3.5 38.1 1.0 CB A:CYS65 3.5 36.1 1.0 CZ A:PHE121 3.6 43.8 1.0 C A:ASP64 3.6 44.1 1.0 CD1 A:LEU74 3.7 40.2 1.0 CG A:ASP116 3.7 32.8 1.0 OE2 A:GLU92 3.7 29.6 1.0 OD2 A:ASP116 3.7 38.9 1.0 O A:HOH402 3.8 33.1 1.0 CA A:ASP64 3.9 41.0 1.0 O A:HOH409 4.0 40.6 1.0 CA A:CYS65 4.0 39.1 1.0 SG A:CYS65 4.1 33.7 1.0 O A:ASP64 4.2 40.4 1.0 N A:ASP64 4.3 38.5 1.0 O A:LEU63 4.5 44.3 1.0 C A:LEU63 4.6 43.5 1.0 CD2 A:PHE121 4.6 39.0 1.0 CD A:GLU92 4.7 39.3 1.0 ND2 A:ASN120 4.7 34.8 1.0 CB A:ASP116 4.9 35.8 1.0 CE1 A:PHE121 5.0 41.2 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