Chlorine in PDB 3vqe: Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol

The structure of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol, PDB code: 3vqe 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)	26.83 / 1.70
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	49.460, 49.460, 103.230, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 22.2

The structure of Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Cadmium	(Cd)	4 atoms

The binding sites of Chlorine atom in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol (pdb code 3vqe). 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 [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol, PDB code: 3vqe:
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 [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol


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 [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:20.1 occ:1.00 CD A:CD1002 2.5 20.9 1.0 O A:HOH1113 3.3 21.3 1.0 ND2 A:ASN120 3.4 19.9 1.0 O A:HOH1106 3.5 22.3 1.0 OD2 A:ASP116 3.5 22.9 1.0 CB A:CYS65 3.6 23.6 1.0 CE2 A:PHE121 3.7 19.0 1.0 OE2 A:GLU92 3.7 23.9 1.0 SG A:CYS65 3.8 22.3 1.0 CD2 A:LEU74 3.9 24.1 1.0 CZ A:PHE121 3.9 20.4 1.0 OD1 A:ASN120 4.0 22.2 1.0 N A:CYS65 4.1 20.0 1.0 CG A:ASN120 4.1 21.4 1.0 CD A:GLU92 4.2 25.7 1.0 CG A:ASP116 4.2 19.5 1.0 OD1 A:ASP116 4.2 20.8 1.0 CA A:CYS65 4.4 18.1 1.0 CG A:GLU92 4.4 22.6 1.0 C A:ASP64 4.5 23.6 1.0 O A:HOH1115 4.6 26.3 1.0 OE1 A:GLU92 4.9 27.7 1.0 CD2 A:PHE121 4.9 20.2 1.0 CA A:ASP64 4.9 21.6 1.0 O A:ASP64 4.9 22.5 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 in Core Domain in Complex with [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol


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 [1-(4-Fluorophenyl)-5-Methyl-1H- Pyrazol-4-Yl]Methanol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:19.9 occ:1.00 CD B:CD302 2.5 20.9 1.0 O B:HOH416 3.3 23.5 1.0 ND2 B:ASN120 3.3 18.9 1.0 CB B:CYS65 3.5 24.4 1.0 O B:HOH403 3.5 21.2 1.0 OD2 B:ASP116 3.6 22.4 1.0 SG B:CYS65 3.8 20.9 1.0 CE2 B:PHE121 3.8 19.5 1.0 OE2 B:GLU92 3.8 23.4 1.0 CD2 B:LEU74 3.9 21.1 1.0 CZ B:PHE121 4.0 20.4 1.0 OD1 B:ASN120 4.0 21.9 1.0 N B:CYS65 4.1 20.2 1.0 CG B:ASN120 4.1 20.3 1.0 CD B:GLU92 4.2 22.9 1.0 CG B:ASP116 4.2 19.5 1.0 OD1 B:ASP116 4.3 21.5 1.0 CA B:CYS65 4.3 18.6 1.0 CG B:GLU92 4.5 20.3 1.0 C B:ASP64 4.5 23.8 1.0 O B:HOH418 4.6 26.7 1.0 OE1 B:GLU92 4.9 25.0 1.0 O B:ASP64 4.9 22.1 1.0 CD2 B:PHE121 5.0 19.1 1.0 CA B:ASP64 5.0 21.9 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