Chlorine in PDB 6voe: Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand

The structure of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand, PDB code: 6voe was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.489, 86.241, 45.959, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand (pdb code 6voe). 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 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand, PDB code: 6voe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:16.7 occ:1.00 O A:HOH682 3.1 33.3 0.5 N A:THR74 3.2 11.8 1.0 ND2 A:ASN88 3.3 12.6 1.0 CA A:GLY73 3.8 14.0 1.0 CB A:ASN88 3.8 11.0 1.0 OG1 A:THR74 3.8 15.9 1.0 CB A:THR74 3.9 13.7 1.0 C A:GLY73 4.0 12.4 1.0 CG A:ASN88 4.0 11.7 1.0 CA A:THR74 4.2 12.0 1.0 O A:HOH635 4.4 20.7 1.0 O A:ASN88 4.7 12.9 1.0 O A:THR74 4.7 12.3 1.0 CA A:ASN88 4.9 10.8 1.0 C A:THR74 5.0 12.4 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Wild Type Protease with Grl-019-17A, A Tricyclic Cyclohexane Fused Tetrahydrofuranofuran (Chf-Thf) Derivative As the P2 Ligand and A Aminobenzothiazole(Abt)-Based P2'-Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:16.7 occ:0.75 O A:HOH629 3.2 15.6 1.0 NE1 B:TRP6 3.3 14.1 1.0 CZ2 B:TRP6 3.8 14.0 1.0 CE2 B:TRP6 3.9 14.1 1.0 O A:ACT503 3.9 42.4 0.5 CG2 B:THR4 4.4 21.5 1.0 CD1 B:TRP6 4.5 13.3 1.0 O B:HOH354 4.8 25.5 0.5 C A:ACT503 4.9 33.4 0.5 CB B:THR4 4.9 14.7 1.0

A.K.Ghosh, S.Kovela, H.L.Osswald, M.Amano, M.Aoki, J.Agniswamy, Y.F.Wang, I.T.Weber, H.Mitsuya. Structure-Based Design of Highly Potent Hiv-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-Ray Structural Studies. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32348139
DOI: 10.1021/ACS.JMEDCHEM.0C00202