Chlorine in PDB 7to5: Hiv-1 Wild Type Protease with Grl-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1]

The structure of Hiv-1 Wild Type Protease with Grl-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1], PDB code: 7to5 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)	36.34 / 1.13
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.943, 86.138, 46.097, 90, 90, 90
R / Rfree (%)	12.3 / 14.2

The structure of Hiv-1 Wild Type Protease with Grl-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1] 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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1] (pdb code 7to5). 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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1], PDB code: 7to5:
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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1]


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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1] within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:12.2 occ:0.80 O A:HOH665 3.0 32.6 1.0 N A:THR74 3.2 9.1 1.0 ND2 A:ASN88 3.3 8.2 1.0 CA A:GLY73 3.8 9.4 1.0 OG1 A:THR74 3.8 12.2 1.0 CB A:ASN88 3.8 7.5 1.0 CB A:THR74 3.8 10.0 1.0 C A:GLY73 4.0 8.5 1.0 CG A:ASN88 4.1 7.2 1.0 CA A:THR74 4.1 8.7 1.0 O A:HOH644 4.3 15.8 1.0 O A:ASN88 4.7 7.6 1.0 O A:THR74 4.8 8.4 1.0 CA A:ASN88 4.9 6.5 1.0 C A:THR74 5.0 8.0 1.0

Chlorine binding site 2 out of 3 in the Hiv-1 Wild Type Protease with Grl-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1]


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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:10.5 occ:0.80 O A:HOH650 3.3 9.4 1.0 NE1 B:TRP6 3.3 8.2 1.0 CZ2 B:TRP6 3.9 8.6 1.0 CE2 B:TRP6 4.0 8.2 1.0 CG2 B:THR4 4.3 13.4 1.0 CD1 B:TRP6 4.5 8.1 1.0 CB B:THR4 4.9 9.8 1.0 O B:HOH323 4.9 21.7 0.7

Chlorine binding site 3 out of 3 in the Hiv-1 Wild Type Protease with Grl-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1]


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-05816A, with C-4 Substituted Cyclohexane-Fused Bis-Tetrahydrofuran (Chf-Thf) Derivatives As P2- Ligand [Diastereomer 1] within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:12.8 occ:0.75 O B:HOH415 2.8 33.2 1.0 O B:HOH334 2.8 15.1 1.0 N B:THR74 3.1 7.4 1.0 ND2 B:ASN88 3.2 7.4 1.0 OG1 B:THR74 3.7 10.0 1.0 CA B:GLY73 3.8 8.2 1.0 CB B:THR74 3.8 8.0 1.0 CB B:ASN88 3.9 6.6 1.0 C B:GLY73 4.0 7.3 1.0 CG B:ASN88 4.0 6.7 1.0 O B:HOH352 4.1 12.9 1.0 CA B:THR74 4.1 7.1 1.0 NE2 B:GLN92 4.4 10.8 1.0 O B:ASN88 4.4 8.9 1.0 O B:HOH363 4.5 33.1 1.0 CD2 B:LEU89 4.6 10.5 1.0 O B:HOH399 4.6 17.3 0.6 O B:THR74 4.7 7.3 1.0 C B:ASN88 4.8 7.0 1.0 CA B:ASN88 4.8 6.6 1.0 C B:THR74 4.9 7.0 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