Fluorine in PDB 7rmj: Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide

The structure of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide, PDB code: 7rmj was solved by S.M.Bester, M.Kvaratskhelia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.29 / 2.27
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	160.023, 160.023, 57.598, 90, 90, 120
R / Rfree (%)	21.4 / 24.8

The structure of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide also contains other interesting chemical elements:

Iodine	(I)	5 atoms
Chlorine	(Cl)	23 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 48;

Binding sites:

The binding sites of Fluorine atom in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide (pdb code 7rmj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 48 binding sites of Fluorine where determined in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide, PDB code: 7rmj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:100.0 occ:0.65 F15 A:61F301 0.0 100.0 0.7 F15 A:61F301 0.2 101.2 0.3 C14 A:61F301 1.4 94.4 0.7 C14 A:61F301 1.4 89.2 0.3 F17 A:61F301 2.2 100.2 0.7 F16 A:61F301 2.2 97.2 0.7 C13 A:61F301 2.3 82.0 0.3 F16 A:61F301 2.3 101.5 0.3 C13 A:61F301 2.4 85.1 0.7 F17 A:61F301 2.4 96.6 0.3 N12 A:61F301 3.6 83.3 0.3 N12 A:61F301 3.7 84.4 0.7 N18 A:61F301 4.3 87.8 0.3 N18 A:61F301 4.3 89.2 0.7 C08 A:61F301 4.4 73.1 0.3 C08 A:61F301 4.5 73.2 0.7 O A:HOH453 4.5 45.3 1.0 C07 A:61F301 4.6 66.9 0.3 C07 A:61F301 4.6 69.0 0.7 C09 A:61F301 4.7 77.7 0.3 C11 A:61F301 4.7 81.6 0.3 C11 A:61F301 4.7 83.1 0.7 C09 A:61F301 4.7 77.7 0.7 C06 A:61F301 4.9 66.7 0.3

Fluorine binding site 2 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:101.2 occ:0.35 F15 A:61F301 0.0 101.2 0.3 F15 A:61F301 0.2 100.0 0.7 C14 A:61F301 1.3 94.4 0.7 C14 A:61F301 1.4 89.2 0.3 F17 A:61F301 2.1 100.2 0.7 F16 A:61F301 2.2 97.2 0.7 F17 A:61F301 2.2 96.6 0.3 F16 A:61F301 2.2 101.5 0.3 C13 A:61F301 2.4 82.0 0.3 C13 A:61F301 2.5 85.1 0.7 N12 A:61F301 3.7 83.3 0.3 N12 A:61F301 3.7 84.4 0.7 N18 A:61F301 4.2 87.8 0.3 N18 A:61F301 4.3 89.2 0.7 C08 A:61F301 4.6 73.1 0.3 C08 A:61F301 4.7 73.2 0.7 O A:HOH453 4.7 45.3 1.0 C11 A:61F301 4.8 81.6 0.3 C07 A:61F301 4.8 66.9 0.3 C11 A:61F301 4.8 83.1 0.7 C07 A:61F301 4.9 69.0 0.7 C09 A:61F301 4.9 77.7 0.3 C09 A:61F301 4.9 77.7 0.7

Fluorine binding site 3 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:97.2 occ:0.65 F16 A:61F301 0.0 97.2 0.7 F16 A:61F301 0.3 101.5 0.3 C14 A:61F301 1.3 89.2 0.3 C14 A:61F301 1.4 94.4 0.7 F15 A:61F301 2.2 101.2 0.3 C13 A:61F301 2.2 82.0 0.3 F15 A:61F301 2.2 100.0 0.7 F17 A:61F301 2.2 100.2 0.7 F17 A:61F301 2.3 96.6 0.3 C13 A:61F301 2.4 85.1 0.7 N12 A:61F301 2.6 83.3 0.3 N12 A:61F301 2.8 84.4 0.7 N18 A:61F301 3.0 87.8 0.3 N18 A:61F301 3.1 89.2 0.7 C11 A:61F301 3.6 81.6 0.3 C11 A:61F301 3.7 83.1 0.7 C19 A:61F301 4.0 88.9 0.3 CB A:THR107 4.1 44.7 1.0 C19 A:61F301 4.1 89.3 0.7 C08 A:61F301 4.2 73.1 0.3 C08 A:61F301 4.3 73.2 0.7 CG2 A:THR107 4.4 58.6 1.0 C25 A:61F301 4.4 83.0 0.3 C25 A:61F301 4.4 84.8 0.7 C10 A:61F301 4.4 76.8 0.3 C09 A:61F301 4.5 77.7 0.3 C10 A:61F301 4.5 76.4 0.7 C09 A:61F301 4.6 77.7 0.7 CA A:THR107 4.8 38.6 1.0 C07 A:61F301 5.0 66.9 0.3 O A:THR107 5.0 40.4 1.0

Fluorine binding site 4 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:101.5 occ:0.35 F16 A:61F301 0.0 101.5 0.3 F16 A:61F301 0.3 97.2 0.7 C14 A:61F301 1.4 89.2 0.3 C14 A:61F301 1.4 94.4 0.7 F17 A:61F301 2.2 100.2 0.7 F15 A:61F301 2.2 101.2 0.3 F17 A:61F301 2.2 96.6 0.3 F15 A:61F301 2.3 100.0 0.7 C13 A:61F301 2.4 82.0 0.3 C13 A:61F301 2.5 85.1 0.7 N12 A:61F301 2.8 83.3 0.3 N12 A:61F301 2.9 84.4 0.7 N18 A:61F301 3.0 87.8 0.3 N18 A:61F301 3.1 89.2 0.7 C11 A:61F301 3.8 81.6 0.3 C11 A:61F301 3.9 83.1 0.7 C19 A:61F301 4.1 88.9 0.3 C19 A:61F301 4.1 89.3 0.7 CB A:THR107 4.2 44.7 1.0 C08 A:61F301 4.5 73.1 0.3 C25 A:61F301 4.5 83.0 0.3 CG2 A:THR107 4.5 58.6 1.0 C25 A:61F301 4.5 84.8 0.7 C08 A:61F301 4.6 73.2 0.7 C10 A:61F301 4.7 76.8 0.3 C10 A:61F301 4.7 76.4 0.7 C09 A:61F301 4.7 77.7 0.3 C09 A:61F301 4.8 77.7 0.7 CA A:THR107 4.9 38.6 1.0

Fluorine binding site 5 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:100.2 occ:0.65 F17 A:61F301 0.0 100.2 0.7 F17 A:61F301 0.2 96.6 0.3 C14 A:61F301 1.2 89.2 0.3 C14 A:61F301 1.4 94.4 0.7 F15 A:61F301 2.1 101.2 0.3 F16 A:61F301 2.2 101.5 0.3 F15 A:61F301 2.2 100.0 0.7 F16 A:61F301 2.2 97.2 0.7 C13 A:61F301 2.3 82.0 0.3 C13 A:61F301 2.4 85.1 0.7 N18 A:61F301 2.9 87.8 0.3 N18 A:61F301 2.9 89.2 0.7 N12 A:61F301 2.9 83.3 0.3 N12 A:61F301 3.0 84.4 0.7 O23 A:61F301 4.1 113.6 0.3 O23 A:61F301 4.1 113.4 0.7 C19 A:61F301 4.2 88.9 0.3 C19 A:61F301 4.2 89.3 0.7 C11 A:61F301 4.3 81.6 0.3 C11 A:61F301 4.3 83.1 0.7 C25 A:61F301 4.9 83.0 0.3 C25 A:61F301 5.0 84.8 0.7

Fluorine binding site 6 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:96.6 occ:0.35 F17 A:61F301 0.0 96.6 0.3 F17 A:61F301 0.2 100.2 0.7 C14 A:61F301 1.4 89.2 0.3 C14 A:61F301 1.5 94.4 0.7 F15 A:61F301 2.2 101.2 0.3 F16 A:61F301 2.2 101.5 0.3 F16 A:61F301 2.3 97.2 0.7 C13 A:61F301 2.4 82.0 0.3 F15 A:61F301 2.4 100.0 0.7 C13 A:61F301 2.5 85.1 0.7 N18 A:61F301 2.8 87.8 0.3 N18 A:61F301 2.9 89.2 0.7 N12 A:61F301 3.0 83.3 0.3 N12 A:61F301 3.0 84.4 0.7 O23 A:61F301 3.9 113.6 0.3 O23 A:61F301 3.9 113.4 0.7 C19 A:61F301 4.2 88.9 0.3 C19 A:61F301 4.2 89.3 0.7 C11 A:61F301 4.3 81.6 0.3 C11 A:61F301 4.4 83.1 0.7 S21 A:61F301 4.9 109.0 0.3 C25 A:61F301 5.0 83.0 0.3 S21 A:61F301 5.0 109.7 0.7 C25 A:61F301 5.0 84.8 0.7

Fluorine binding site 7 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:50.5 occ:0.65 F37 A:61F301 0.0 50.5 0.7 F37 A:61F301 0.1 52.8 0.3 C36 A:61F301 1.4 53.0 0.7 C36 A:61F301 1.4 55.2 0.3 C35 A:61F301 2.4 55.6 0.7 C38 A:61F301 2.4 51.2 0.7 C35 A:61F301 2.4 58.0 0.3 C38 A:61F301 2.5 53.6 0.3 O A:HOH415 2.9 30.4 1.0 CB A:MET66 3.2 31.5 1.0 CE A:MET66 3.2 33.2 1.0 O A:LEU56 3.2 31.0 1.0 C51 A:61F301 3.3 58.3 0.7 C51 A:61F301 3.3 60.5 0.3 CG A:MET66 3.5 29.9 1.0 C52 A:61F301 3.5 58.1 0.3 C52 A:61F301 3.5 56.2 0.7 C34 A:61F301 3.6 59.4 0.7 C39 A:61F301 3.6 56.1 0.7 C34 A:61F301 3.7 61.4 0.3 C39 A:61F301 3.7 58.5 0.3 C A:LEU56 3.8 32.8 1.0 SD A:MET66 4.1 36.3 1.0 C41 A:61F301 4.1 58.8 0.7 CB A:LEU56 4.2 32.4 1.0 C41 A:61F301 4.2 61.4 0.3 CA A:MET66 4.3 32.3 1.0 N A:ASN57 4.5 31.3 1.0 OD1 A:ASN57 4.5 49.6 1.0 CA A:LEU56 4.5 30.6 1.0 O A:MET66 4.6 34.4 1.0 CA A:ASN57 4.6 33.3 1.0 C A:MET66 4.7 35.0 1.0 C50 A:61F301 4.7 62.0 0.7 C50 A:61F301 4.7 63.7 0.3 F40 A:61F301 4.8 55.6 0.7 NE2 A:GLN63 4.8 33.0 1.0 F40 A:61F301 4.8 55.7 0.3 OE1 A:GLN63 4.9 35.7 1.0 C33 A:61F301 4.9 62.2 0.7 C53 A:61F301 4.9 58.5 0.3 C33 A:61F301 4.9 64.4 0.3 C53 A:61F301 4.9 56.0 0.7

Fluorine binding site 8 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:52.8 occ:0.35 F37 A:61F301 0.0 52.8 0.3 F37 A:61F301 0.1 50.5 0.7 C36 A:61F301 1.3 53.0 0.7 C36 A:61F301 1.4 55.2 0.3 C38 A:61F301 2.3 51.2 0.7 C35 A:61F301 2.3 55.6 0.7 C35 A:61F301 2.4 58.0 0.3 C38 A:61F301 2.4 53.6 0.3 O A:HOH415 3.0 30.4 1.0 CB A:MET66 3.2 31.5 1.0 CE A:MET66 3.2 33.2 1.0 O A:LEU56 3.2 31.0 1.0 C51 A:61F301 3.3 58.3 0.7 C51 A:61F301 3.3 60.5 0.3 CG A:MET66 3.5 29.9 1.0 C52 A:61F301 3.5 58.1 0.3 C52 A:61F301 3.6 56.2 0.7 C39 A:61F301 3.6 56.1 0.7 C34 A:61F301 3.6 59.4 0.7 C34 A:61F301 3.6 61.4 0.3 C39 A:61F301 3.6 58.5 0.3 C A:LEU56 3.9 32.8 1.0 C41 A:61F301 4.1 58.8 0.7 SD A:MET66 4.1 36.3 1.0 C41 A:61F301 4.1 61.4 0.3 CB A:LEU56 4.2 32.4 1.0 CA A:MET66 4.3 32.3 1.0 N A:ASN57 4.5 31.3 1.0 OD1 A:ASN57 4.5 49.6 1.0 O A:MET66 4.5 34.4 1.0 CA A:LEU56 4.5 30.6 1.0 CA A:ASN57 4.6 33.3 1.0 C A:MET66 4.7 35.0 1.0 F40 A:61F301 4.7 55.6 0.7 C50 A:61F301 4.7 62.0 0.7 C50 A:61F301 4.7 63.7 0.3 F40 A:61F301 4.8 55.7 0.3 C33 A:61F301 4.8 62.2 0.7 NE2 A:GLN63 4.8 33.0 1.0 C33 A:61F301 4.9 64.4 0.3 OE1 A:GLN63 4.9 35.7 1.0 C53 A:61F301 4.9 58.5 0.3 C53 A:61F301 5.0 56.0 0.7

Fluorine binding site 9 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:55.6 occ:0.65 F40 A:61F301 0.0 55.6 0.7 F40 A:61F301 0.1 55.7 0.3 C39 A:61F301 1.4 56.1 0.7 C39 A:61F301 1.4 58.5 0.3 C38 A:61F301 2.3 53.6 0.3 C41 A:61F301 2.4 58.8 0.7 C38 A:61F301 2.4 51.2 0.7 C41 A:61F301 2.4 61.4 0.3 N A:LYS70 3.1 33.5 1.0 CG A:LYS70 3.2 51.2 1.0 CB A:LEU69 3.3 33.3 1.0 C A:LEU69 3.3 32.1 1.0 CG A:LEU69 3.3 38.3 1.0 O A:MET66 3.4 34.4 1.0 CD1 A:ILE73 3.4 35.3 1.0 CA A:LYS70 3.4 36.4 1.0 C36 A:61F301 3.6 55.2 0.3 C34 A:61F301 3.6 59.4 0.7 C36 A:61F301 3.6 53.0 0.7 C34 A:61F301 3.7 61.4 0.3 O A:LEU69 3.8 32.8 1.0 CD2 A:LEU69 3.8 35.8 1.0 CB A:LYS70 3.9 39.7 1.0 CA A:LEU69 3.9 30.7 1.0 C35 A:61F301 4.1 55.6 0.7 C35 A:61F301 4.1 58.0 0.3 CD1 A:LEU56 4.2 35.5 1.0 CD A:LYS70 4.5 56.6 1.0 CG1 A:ILE73 4.6 30.1 1.0 C A:MET66 4.6 35.0 1.0 F37 A:61F301 4.7 52.8 0.3 CD1 A:LEU69 4.7 34.3 1.0 F37 A:61F301 4.8 50.5 0.7 N A:LEU69 4.8 28.6 1.0 C A:LYS70 4.8 37.3 1.0 C33 A:61F301 4.9 62.2 0.7 C33 A:61F301 5.0 64.4 0.3

Fluorine binding site 10 out of 48 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor (S)-N-(1-(3-(4-Chloro-3-(Methylsulfonamido)-1-(2,2,2-Trifluoroethyl)- 1H-Indazol-7-Yl)-6-(3-Methyl-3-(Methylsulfonyl)But-1-Yn-1-Yl)Pyridin- 2-Yl)-2-(3,5-Difluorophenyl)Ethyl)-2-(3-(Trifluoromethyl)-4,5,6,7- Tetrahydro-1H-Indazol-1-Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:55.7 occ:0.35 F40 A:61F301 0.0 55.7 0.3 F40 A:61F301 0.1 55.6 0.7 C39 A:61F301 1.4 58.5 0.3 C39 A:61F301 1.4 56.1 0.7 C41 A:61F301 2.3 58.8 0.7 C41 A:61F301 2.4 61.4 0.3 C38 A:61F301 2.4 53.6 0.3 C38 A:61F301 2.4 51.2 0.7 N A:LYS70 3.1 33.5 1.0 CG A:LYS70 3.3 51.2 1.0 CD1 A:ILE73 3.3 35.3 1.0 CB A:LEU69 3.4 33.3 1.0 C A:LEU69 3.4 32.1 1.0 CG A:LEU69 3.4 38.3 1.0 CA A:LYS70 3.5 36.4 1.0 O A:MET66 3.6 34.4 1.0 C34 A:61F301 3.6 59.4 0.7 C34 A:61F301 3.6 61.4 0.3 C36 A:61F301 3.6 55.2 0.3 C36 A:61F301 3.7 53.0 0.7 O A:LEU69 3.8 32.8 1.0 CD2 A:LEU69 3.8 35.8 1.0 CB A:LYS70 3.9 39.7 1.0 CA A:LEU69 4.0 30.7 1.0 CD1 A:LEU56 4.1 35.5 1.0 C35 A:61F301 4.1 58.0 0.3 C35 A:61F301 4.1 55.6 0.7 CG1 A:ILE73 4.5 30.1 1.0 CD A:LYS70 4.6 56.6 1.0 C A:MET66 4.7 35.0 1.0 CD1 A:LEU69 4.7 34.3 1.0 F37 A:61F301 4.8 52.8 0.3 F37 A:61F301 4.8 50.5 0.7 C33 A:61F301 4.8 62.2 0.7 C A:LYS70 4.9 37.3 1.0 C33 A:61F301 4.9 64.4 0.3 N A:LEU69 4.9 28.6 1.0

S.M.Bester, D.Adu-Ampratwum, A.S.Annamalai, G.Wei, L.Briganti, B.C.Murphy, R.Haney, J.R.Fuchs, M.Kvaratskhelia. Structural and Mechanistic Bases of Viral Resistance to Hiv-1 Capsid Inhibitor Lenacapavir. Mbio V. 13 80422 2022.
ISSN: ESSN 2150-7511
PubMed: 36190128
DOI: 10.1128/MBIO.01804-22