Chlorine in PDB 7to6: Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]

The structure of Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2], PDB code: 7to6 was solved by Y.-F.Wang, J.Agniswamy, A.K.Ghosh, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.21
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.732, 86.238, 45.961, 90, 90, 90
R / Rfree (%)	n/a / n/a

The structure of Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] (pdb code 7to6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2], PDB code: 7to6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]


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-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:16.5 occ:1.00 O A:HOH709 3.0 28.4 0.2 O A:HOH670 3.1 27.0 0.5 N A:THR74 3.2 12.2 1.0 ND2 A:ASN88 3.3 12.7 1.0 CA A:GLY73 3.8 13.1 1.0 CB A:ASN88 3.8 10.8 1.0 OG1 A:THR74 3.8 16.1 1.0 CB A:THR74 3.9 12.9 1.0 O A:HOH662 4.0 29.0 0.5 C A:GLY73 4.0 12.1 1.0 CG A:ASN88 4.1 11.7 1.0 O A:HOH652 4.1 29.3 0.2 CA A:THR74 4.2 11.6 1.0 O A:HOH645 4.3 20.1 1.0 O A:ASN88 4.7 11.8 1.0 O A:THR74 4.7 12.4 1.0 CA A:ASN88 4.9 10.4 1.0 C A:THR74 5.0 11.7 1.0 O A:HOH674 5.0 27.9 0.3

Chlorine binding site 2 out of 3 in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]


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-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:15.0 occ:0.80 O B:HOH394 3.1 32.9 1.0 O A:HOH642 3.2 15.0 1.0 NE1 B:TRP6 3.3 13.2 1.0 CZ2 B:TRP6 3.9 13.1 1.0 CE2 B:TRP6 3.9 13.1 1.0 CG2 B:THR4 4.2 18.7 1.0 CD1 B:TRP6 4.5 12.7 1.0 CB B:THR4 4.8 13.8 1.0

Chlorine binding site 3 out of 3 in the Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Wild Type Protease with Grl-01717A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 2] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:19.5 occ:1.00 O B:HOH319 3.0 20.3 1.0 O B:HOH389 3.1 36.8 0.5 ND2 B:ASN88 3.2 12.7 1.0 N B:THR74 3.2 12.6 1.0 CA B:GLY73 3.7 12.8 1.0 OG1 B:THR74 3.8 17.1 1.0 CB B:ASN88 3.8 11.7 1.0 CB B:THR74 3.8 13.6 1.0 C B:GLY73 4.0 11.8 1.0 CG B:ASN88 4.1 11.5 1.0 CA B:THR74 4.1 12.5 1.0 O B:HOH326 4.1 17.3 1.0 NE2 B:GLN92 4.3 13.6 1.0 O B:ASN88 4.4 13.7 1.0 CD2 B:LEU89 4.5 14.3 1.0 O B:HOH349 4.5 26.1 0.5 O B:THR74 4.7 12.6 1.0 C B:ASN88 4.8 10.5 1.0 CA B:ASN88 4.8 11.2 1.0 O B:HOH315 4.9 33.0 1.0 C B:THR74 4.9 11.8 1.0

A.K.Ghosh, S.Kovela, A.Sharma, D.Shahabi, A.K.Ghosh, D.R.Hopkins, M.Yadav, M.E.Johnson, J.Agniswamy, Y.F.Wang, S.I.Hattori, N.Higashi-Kuwata, M.Aoki, M.Amano, I.T.Weber, H.Mitsuya. Design, Synthesis and X-Ray Structural Studies of Potent Hiv-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives As P2 Ligands. Chemmedchem V. 17 00058 2022.
ISSN: ESSN 1860-7187
PubMed: 35170223
DOI: 10.1002/CMDC.202200058