Fluorine 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:

Chlorine	(Cl)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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 B:F201 b:18.0 occ:0.55 F61 B:G77201 0.0 18.0 0.6 C34 B:G77201 1.4 13.4 0.6 C35 B:G77201 2.4 15.1 0.6 C33 B:G77201 2.4 12.3 0.6 C15 B:G77201 3.0 12.7 0.5 NH2 B:ARG8 3.2 35.4 1.0 NH1 B:ARG8 3.4 41.2 1.0 O B:HOH345 3.5 23.3 0.5 O A:HOH655 3.5 14.1 0.5 C25 B:G77201 3.5 15.3 0.6 C36 B:G77201 3.6 13.8 0.6 C38 B:G77201 3.7 10.5 0.6 CZ B:ARG8 3.7 34.4 1.0 O A:HOH650 3.8 26.1 1.0 O A:HOH613 3.9 28.4 1.0 O B:HOH364 3.9 35.2 0.5 C12 B:G77201 4.0 10.9 0.5 C13 B:G77201 4.1 9.8 0.5 C37 B:G77201 4.2 12.3 0.6 CG1 B:VAL82 4.2 29.4 1.0 C41 B:G77201 4.3 13.5 0.6 O A:GLY27 4.6 12.2 1.0 C24 B:G77201 4.6 13.5 0.6 O23 B:G77201 4.7 16.0 0.6 CB B:VAL82 4.7 24.1 1.0 F62 B:G77201 4.8 14.5 0.6 O A:GLY48 4.8 13.2 1.0 NE B:ARG8 4.8 29.9 1.0 CD2 B:LEU23 4.9 16.3 1.0 C4 B:G77201 4.9 10.2 0.5 C21 B:G77201 5.0 12.8 0.6 C14 B:G77201 5.0 11.8 0.5 C32 B:G77201 5.0 10.5 0.6

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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:F201 b:15.6 occ:0.45 F61 B:G77201 0.0 15.6 0.5 C34 B:G77201 1.3 12.2 0.5 O B:HOH337 2.3 26.3 0.6 C35 B:G77201 2.3 13.8 0.5 C33 B:G77201 2.4 12.0 0.5 C15 B:G77201 2.8 14.3 0.6 NH2 A:ARG8 3.3 45.1 1.0 CG2 A:VAL82 3.5 15.7 0.6 NH1 A:ARG8 3.5 29.2 1.0 C25 B:G77201 3.6 15.8 0.5 C36 B:G77201 3.6 11.9 0.5 C38 B:G77201 3.6 9.3 0.5 CZ A:ARG8 3.7 33.0 1.0 O A:HOH678 3.8 33.8 0.5 O B:HOH330 3.8 20.8 0.6 O B:HOH334 3.9 19.2 1.0 CG1 A:VAL82 4.0 19.2 0.5 C13 B:G77201 4.0 12.4 0.6 C12 B:G77201 4.0 11.9 0.6 C37 B:G77201 4.1 10.7 0.5 CB A:VAL82 4.4 16.1 0.6 C41 B:G77201 4.4 15.0 0.5 C24 B:G77201 4.6 14.2 0.5 CB A:VAL82 4.6 17.1 0.5 O B:GLY27 4.7 13.9 1.0 CG1 A:VAL82 4.7 18.9 0.6 F62 B:G77201 4.7 14.4 0.5 O B:GLY48 4.8 15.5 1.0 NE A:ARG8 4.8 27.1 1.0 O23 B:G77201 4.8 13.3 0.5 CD2 A:LEU23 4.8 19.3 1.0 C14 B:G77201 4.9 14.1 0.6 C32 B:G77201 4.9 10.0 0.5 C21 B:G77201 4.9 10.8 0.5

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F 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:F201 b:14.5 occ:0.55 F62 B:G77201 0.0 14.5 0.6 C36 B:G77201 1.4 13.8 0.6 CG B:PRO81 2.1 20.1 0.5 C37 B:G77201 2.4 12.3 0.6 C35 B:G77201 2.4 15.1 0.6 C A:GLY49 2.8 15.2 1.0 N A:ILE50 2.9 14.2 0.6 N A:ILE50 3.0 13.8 0.5 CD B:PRO81 3.0 22.2 0.5 CD B:PRO81 3.1 21.3 0.6 CG B:PRO81 3.1 19.8 0.6 CA A:GLY49 3.1 22.9 1.0 C14 B:G77201 3.3 11.8 0.5 O A:GLY49 3.3 14.4 1.0 CB B:PRO81 3.4 19.7 0.5 CA A:ILE50 3.4 13.3 0.5 CB B:PRO81 3.5 18.4 0.6 C38 B:G77201 3.6 10.5 0.6 C34 B:G77201 3.7 13.4 0.6 CA A:ILE50 3.7 13.2 0.6 C15 B:G77201 4.1 12.7 0.5 O A:HOH654 4.1 25.5 0.6 N A:GLY49 4.1 18.7 1.0 C33 B:G77201 4.1 12.3 0.6 CG1 A:ILE50 4.1 20.5 1.0 C13 B:G77201 4.2 9.8 0.5 N B:PRO81 4.2 17.8 1.0 CB A:ILE50 4.3 15.2 1.0 CA B:PRO81 4.4 16.8 0.5 O A:GLY48 4.4 13.2 1.0 CA B:PRO81 4.5 16.9 0.6 CG1 B:VAL82 4.5 29.4 1.0 O10 B:G77201 4.6 11.6 0.5 C12 B:G77201 4.6 10.9 0.5 C A:ILE50 4.6 11.5 0.5 C A:GLY48 4.7 13.3 1.0 O B:HOH303 4.7 15.9 1.0 OG1 B:THR80 4.7 17.2 1.0 F61 B:G77201 4.8 18.0 0.6 N B:VAL82 4.8 17.1 1.0 C32 B:G77201 4.9 10.5 0.6 O9 B:G77201 4.9 11.5 0.6 O22 B:G77201 4.9 14.2 0.6 C B:PRO81 4.9 18.5 1.0 C A:ILE50 5.0 13.0 0.6

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F201 b:14.4 occ:0.45 F62 B:G77201 0.0 14.4 0.5 C36 B:G77201 1.4 11.9 0.5 C37 B:G77201 2.4 10.7 0.5 C35 B:G77201 2.4 13.8 0.5 CG A:PRO81 2.5 18.5 0.6 C B:GLY49 2.8 16.1 1.0 N B:ILE50 2.8 15.0 0.5 CD A:PRO81 2.9 19.0 0.6 N B:ILE50 2.9 14.7 0.6 CD A:PRO81 3.0 18.6 0.5 CG A:PRO81 3.0 19.5 0.5 O B:HOH337 3.1 26.3 0.6 CA B:GLY49 3.2 23.5 1.0 O B:GLY49 3.2 14.9 1.0 CA B:ILE50 3.3 14.3 0.6 C14 B:G77201 3.4 14.1 0.6 CA B:ILE50 3.5 13.3 0.5 CB A:PRO81 3.5 17.8 0.5 C38 B:G77201 3.6 9.3 0.5 C34 B:G77201 3.6 12.2 0.5 CB A:PRO81 4.0 19.0 0.6 CG1 B:ILE50 4.0 20.4 1.0 C33 B:G77201 4.1 12.0 0.5 CB B:ILE50 4.1 14.2 1.0 C15 B:G77201 4.2 14.3 0.6 N A:PRO81 4.2 15.6 1.0 N B:GLY49 4.2 19.4 1.0 C13 B:G77201 4.3 12.4 0.6 CG1 A:VAL82 4.4 19.2 0.5 C B:ILE50 4.5 14.3 0.6 CA A:PRO81 4.5 16.7 0.5 OG1 A:THR80 4.5 14.6 1.0 O B:GLY48 4.5 15.5 1.0 O B:HOH303 4.6 15.9 1.0 O10 B:G77201 4.6 11.5 0.6 O B:HOH317 4.6 24.2 1.0 C12 B:G77201 4.7 11.9 0.6 CA A:PRO81 4.7 17.4 0.6 C B:GLY48 4.7 14.5 1.0 F61 B:G77201 4.7 15.6 0.5 O22 B:G77201 4.7 14.7 0.5 N A:VAL82 4.8 16.3 1.0 C B:ILE50 4.9 13.1 0.5 O9 B:G77201 4.9 9.6 0.5 C32 B:G77201 4.9 10.0 0.5 CG2 A:VAL82 5.0 15.7 0.6 O B:ILE50 5.0 17.7 0.6 CD1 B:ILE50 5.0 22.1 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