Chlorine in PDB 5dgu: Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A

The structure of Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A, PDB code: 5dgu was solved by J.Agniswamy, Y.-F.Wang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.22
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.642, 86.329, 45.981, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 20.1

The structure of Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A (pdb code 5dgu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A, PDB code: 5dgu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:16.1 occ:1.00 N A:THR74 3.2 12.3 1.0 ND2 A:ASN88 3.3 12.1 1.0 O A:HOH380 3.3 26.6 0.5 CA A:GLY73 3.8 12.2 1.0 CB A:ASN88 3.8 10.4 1.0 OG1 A:THR74 3.8 15.5 1.0 CB A:THR74 3.9 13.6 1.0 C A:GLY73 4.0 11.0 1.0 CG A:ASN88 4.1 11.5 1.0 O A:HOH338 4.1 32.6 0.5 CA A:THR74 4.2 11.9 1.0 O A:HOH337 4.4 19.1 1.0 O A:ASN88 4.7 12.2 1.0 O A:THR74 4.7 12.7 1.0 CA A:ASN88 4.9 10.2 1.0 C A:THR74 5.0 11.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:16.6 occ:0.75 O B:HOH217 2.9 20.5 1.0 ND2 B:ASN88 3.2 12.9 1.0 N B:THR74 3.2 12.2 1.0 CA B:GLY73 3.8 12.0 1.0 OG1 B:THR74 3.8 16.7 1.0 CB B:THR74 3.9 13.2 1.0 CB B:ASN88 3.9 12.0 1.0 C B:GLY73 4.0 11.2 1.0 CG B:ASN88 4.0 11.9 1.0 CA B:THR74 4.1 12.2 1.0 NE2 B:GLN92 4.4 13.5 1.0 O B:HOH293 4.4 23.3 0.5 O B:ASN88 4.5 14.5 1.0 CD2 B:LEU89 4.5 15.4 1.0 O B:THR74 4.8 13.0 1.0 C B:ASN88 4.8 11.2 1.0 CA B:ASN88 4.8 11.7 1.0 C B:THR74 5.0 11.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand Grl-004-11A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:14.4 occ:0.75 O A:HOH341 3.3 14.3 1.0 NE1 B:TRP6 3.3 12.8 1.0 CZ2 B:TRP6 3.8 13.2 1.0 CE2 B:TRP6 3.9 11.9 1.0 CG2 B:THR4 4.3 19.4 1.0 CD1 B:TRP6 4.5 12.4 1.0 CB B:THR4 4.9 14.0 1.0 O B:HOH262 4.9 27.3 0.5

A.K.Ghosh, C.D.Martyr, L.A.Kassekert, P.R.Nyalapatla, M.Steffey, J.Agniswamy, Y.F.Wang, I.T.Weber, M.Amano, H.Mitsuya. Design, Synthesis, Biological Evaluation and X-Ray Structural Studies of Hiv-1 Protease Inhibitors Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligands. Org.Biomol.Chem. V. 13 11607 2015.
ISSN: ESSN 1477-0539
PubMed: 26462551
DOI: 10.1039/C5OB01930C