Chlorine in PDB 5dgw: Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand

The structure of Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand, PDB code: 5dgw 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 / 1.62
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.677, 86.055, 46.003, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.5

The structure of Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand (pdb code 5dgw). 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 Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand, PDB code: 5dgw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand


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 Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:13.3 occ:0.75 O A:HOH1056 3.2 27.4 0.6 ND2 A:ASN88 3.3 13.4 1.0 N A:THR74 3.3 13.7 1.0 CB A:ASN88 3.8 11.6 1.0 CA A:GLY73 3.8 14.4 1.0 OG1 A:THR74 3.9 14.8 1.0 CB A:THR74 3.9 15.7 1.0 CG A:ASN88 4.0 14.4 1.0 C A:GLY73 4.1 15.7 1.0 CA A:THR74 4.2 10.9 1.0 O A:HOH1027 4.4 21.8 1.0 O A:ASN88 4.6 15.8 1.0 O A:THR74 4.7 13.6 1.0 CA A:ASN88 4.8 11.7 1.0 C A:ASN88 5.0 17.1 1.0 C A:THR74 5.0 16.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand


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 Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:21.5 occ:1.00 NE1 B:TRP6 3.3 14.8 1.0 O A:HOH1036 3.3 16.4 1.0 CZ2 B:TRP6 3.8 16.9 1.0 CE2 B:TRP6 3.9 12.8 1.0 CG2 B:THR4 4.2 20.1 1.0 CD1 B:TRP6 4.4 15.4 1.0 CB B:THR4 4.8 15.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Protease Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand


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 Inhibitor Grl-105-11A Containing Substituted Fused-Tetrahydropyranyl Tetrahydrofuran As P2-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:23.2 occ:1.00 O B:HOH1126 3.0 19.8 1.0 N B:THR74 3.2 13.7 1.0 ND2 B:ASN88 3.2 13.6 1.0 CA B:GLY73 3.7 12.6 1.0 OG1 B:THR74 3.8 18.7 1.0 CB B:THR74 3.8 17.3 1.0 CB B:ASN88 3.9 13.4 1.0 C B:GLY73 4.0 11.3 1.0 CG B:ASN88 4.1 16.4 1.0 O B:HOH1132 4.1 16.5 1.0 CA B:THR74 4.1 13.1 1.0 NE2 B:GLN92 4.4 12.1 1.0 O B:ASN88 4.4 16.6 1.0 O B:HOH1170 4.6 34.5 0.5 CD2 B:LEU89 4.7 13.6 1.0 O B:THR74 4.7 15.4 1.0 C B:ASN88 4.8 15.0 1.0 CA B:ASN88 4.9 12.2 1.0 C B:THR74 5.0 18.4 1.0

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