Chlorine 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:

Fluorine	(F)	48 atoms
Iodine	(I)	5 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 23 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 23 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 Chlorine with other atoms in the Cl 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:Cl301 b:76.8 occ:0.65 CL27 A:61F301 0.0 76.8 0.7 CL27 A:61F301 0.1 77.2 0.3 C26 A:61F301 1.7 78.0 0.3 C26 A:61F301 1.8 79.1 0.7 C28 A:61F301 2.7 73.6 0.3 C25 A:61F301 2.8 83.0 0.3 C28 A:61F301 2.8 74.3 0.7 C25 A:61F301 2.8 84.8 0.7 OD1 A:ASN74 3.1 43.7 1.0 N20 A:61F301 3.2 90.9 0.7 N20 A:61F301 3.3 90.0 0.3 C19 A:61F301 3.3 89.3 0.7 C19 A:61F301 3.4 88.9 0.3 CG A:ASN74 3.6 37.5 1.0 ND2 A:ASN74 3.7 39.2 1.0 O A:LYS70 3.7 33.0 1.0 CG2 A:ILE73 3.8 30.1 1.0 C29 A:61F301 4.0 74.1 0.3 O A:HOH423 4.0 28.7 1.0 C11 A:61F301 4.0 81.6 0.3 C29 A:61F301 4.1 73.4 0.7 C11 A:61F301 4.1 83.1 0.7 CB A:ILE73 4.1 31.3 1.0 CA A:LYS70 4.3 36.4 1.0 CB A:LYS70 4.3 39.7 1.0 C A:LYS70 4.4 37.3 1.0 N A:ASN74 4.4 31.8 1.0 C10 A:61F301 4.5 76.8 0.3 C10 A:61F301 4.6 76.4 0.7 N18 A:61F301 4.6 89.2 0.7 N18 A:61F301 4.7 87.8 0.3 CG A:LYS70 4.7 51.2 1.0 CB A:ASN74 4.7 34.1 1.0 S21 A:61F301 4.7 109.7 0.7 CE A:LYS70 4.8 78.4 1.0 S21 A:61F301 4.8 109.0 0.3 CA A:ASN74 4.8 32.6 1.0 C A:ILE73 4.8 29.8 1.0 CG2 A:THR107 4.9 58.6 1.0 N12 A:61F301 5.0 83.3 0.3 N12 A:61F301 5.0 84.4 0.7

Chlorine binding site 2 out of 23 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 Chlorine with other atoms in the Cl 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:Cl301 b:77.2 occ:0.35 CL27 A:61F301 0.0 77.2 0.3 CL27 A:61F301 0.1 76.8 0.7 C26 A:61F301 1.8 78.0 0.3 C26 A:61F301 1.9 79.1 0.7 C28 A:61F301 2.8 73.6 0.3 C25 A:61F301 2.8 83.0 0.3 C25 A:61F301 2.8 84.8 0.7 C28 A:61F301 2.9 74.3 0.7 OD1 A:ASN74 3.0 43.7 1.0 N20 A:61F301 3.1 90.9 0.7 N20 A:61F301 3.2 90.0 0.3 C19 A:61F301 3.3 89.3 0.7 C19 A:61F301 3.3 88.9 0.3 CG A:ASN74 3.5 37.5 1.0 ND2 A:ASN74 3.6 39.2 1.0 O A:LYS70 3.7 33.0 1.0 CG2 A:ILE73 3.9 30.1 1.0 O A:HOH423 4.0 28.7 1.0 C29 A:61F301 4.1 74.1 0.3 C11 A:61F301 4.1 81.6 0.3 C11 A:61F301 4.1 83.1 0.7 C29 A:61F301 4.2 73.4 0.7 CB A:ILE73 4.2 31.3 1.0 CB A:LYS70 4.3 39.7 1.0 CA A:LYS70 4.3 36.4 1.0 C A:LYS70 4.4 37.3 1.0 N A:ASN74 4.4 31.8 1.0 C10 A:61F301 4.6 76.8 0.3 N18 A:61F301 4.6 89.2 0.7 N18 A:61F301 4.6 87.8 0.3 S21 A:61F301 4.6 109.7 0.7 CB A:ASN74 4.6 34.1 1.0 C10 A:61F301 4.6 76.4 0.7 CG A:LYS70 4.7 51.2 1.0 CE A:LYS70 4.7 78.4 1.0 S21 A:61F301 4.7 109.0 0.3 CA A:ASN74 4.8 32.6 1.0 C A:ILE73 4.9 29.8 1.0 O24 A:61F301 4.9 105.4 0.7 N12 A:61F301 5.0 83.3 0.3 N12 A:61F301 5.0 84.4 0.7 CG2 A:THR107 5.0 58.6 1.0 O24 A:61F301 5.0 105.0 0.3

Chlorine binding site 3 out of 23 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 Chlorine with other atoms in the Cl 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:Cl303 b:19.9 occ:1.00 CD A:GLN63 3.9 36.7 1.0 CG A:GLN63 3.9 27.9 1.0 N A:GLY61 4.1 36.3 1.0 NE2 A:GLN63 4.1 33.0 1.0 OE1 A:GLN63 4.3 35.7 1.0 CA A:GLY60 4.7 43.6 1.0 CA A:GLY61 4.8 34.1 1.0 O A:VAL59 4.9 35.7 1.0 C A:GLY60 5.0 44.7 1.0

Chlorine binding site 4 out of 23 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 Chlorine with other atoms in the Cl 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:Cl304 b:27.7 occ:1.00 O A:GLY106 3.1 39.1 1.0 ND2 A:ASN53 3.5 42.0 1.0 CA A:GLN50 3.6 27.5 1.0 CG A:GLN50 3.9 35.5 1.0 CB A:GLN50 3.9 29.2 1.0 C A:GLY106 4.0 35.7 1.0 CA A:GLY106 4.1 30.4 1.0 NE2 A:GLN114 4.1 25.7 1.0 C07 A:61F301 4.2 69.0 0.7 C07 A:61F301 4.2 66.9 0.3 N A:GLN50 4.2 24.0 1.0 CG A:ASN53 4.4 39.0 1.0 CB A:ASN53 4.4 37.6 1.0 O A:PRO49 4.6 24.4 1.0 C A:PRO49 4.6 23.4 1.0 C60 A:61F301 4.7 58.5 0.3 C A:GLN50 4.8 26.1 1.0 C06 A:61F301 4.8 66.7 0.3 C08 A:61F301 4.8 73.2 0.7 O A:SER109 4.8 30.3 1.0 C05 A:61F301 4.8 66.5 0.3 C06 A:61F301 4.8 68.1 0.7 O A:GLN50 4.9 25.0 1.0 C08 A:61F301 4.9 73.1 0.3 C05 A:61F301 4.9 68.9 0.7

Chlorine binding site 5 out of 23 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 Chlorine with other atoms in the Cl 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:Cl305 b:23.6 occ:1.00 NE2 A:GLN219 3.7 74.3 1.0 CE A:MET215 3.7 41.6 1.0 CG A:GLN219 4.0 72.2 1.0 CD A:ARG162 4.0 40.2 1.0 CB A:ARG162 4.2 38.1 1.0 O A:HOH437 4.3 36.1 1.0 CD A:GLN219 4.3 79.7 1.0 NH1 A:ARG162 4.3 59.0 1.0 NE A:ARG162 4.4 54.7 1.0 O A:MET215 4.4 41.4 1.0 CZ A:ARG162 4.5 65.3 1.0 CB A:MET215 4.5 32.1 1.0 CG A:ARG162 4.6 40.4 1.0 C A:MET215 4.9 45.5 1.0

Chlorine binding site 6 out of 23 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 Chlorine with other atoms in the Cl 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:Cl306 b:33.0 occ:1.00 CD A:PRO17 3.8 27.8 1.0 N A:ARG18 3.9 29.1 1.0 CB A:ARG18 3.9 32.8 1.0 CB A:SER16 4.1 27.0 1.0 N A:PRO17 4.3 29.5 1.0 CG A:PRO17 4.4 28.6 1.0 CA A:ARG18 4.5 32.0 1.0 OG A:SER16 4.6 29.8 1.0 CB A:PRO17 4.6 30.5 1.0 C A:PRO17 4.8 29.9 1.0 CA A:PRO17 4.8 28.8 1.0 C A:SER16 4.9 30.3 1.0 CA A:SER16 4.9 26.9 1.0

Chlorine binding site 7 out of 23 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 Chlorine with other atoms in the Cl 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:Cl307 b:27.3 occ:1.00 CB A:ALA22 4.6 22.3 1.0 O A:ARG18 4.9 29.1 1.0

Chlorine binding site 8 out of 23 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 Chlorine with other atoms in the Cl 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 B:Cl301 b:50.1 occ:0.59 CL27 B:61F301 0.0 50.1 0.6 CL27 B:61F301 0.1 49.6 0.4 C26 B:61F301 1.7 46.5 0.4 C26 B:61F301 1.8 46.5 0.6 C25 B:61F301 2.7 49.9 0.4 C28 B:61F301 2.7 42.0 0.4 C28 B:61F301 2.8 42.0 0.6 C25 B:61F301 2.8 49.9 0.6 OD1 B:ASN74 3.0 39.9 1.0 N20 B:61F301 3.1 50.6 0.4 N20 B:61F301 3.1 50.6 0.6 C19 B:61F301 3.2 51.0 0.4 C19 B:61F301 3.3 51.0 0.6 O B:HOH422 3.5 38.6 1.0 CG2 B:ILE73 3.5 25.2 1.0 CG B:ASN74 3.6 36.6 1.0 O B:LYS70 3.8 31.2 1.0 ND2 B:ASN74 3.8 37.2 1.0 C11 B:61F301 3.9 49.6 0.4 C29 B:61F301 4.0 42.7 0.4 CB B:ILE73 4.0 26.2 1.0 C29 B:61F301 4.1 42.7 0.6 C11 B:61F301 4.1 49.7 0.6 N B:ASN74 4.3 29.8 1.0 C10 B:61F301 4.5 45.2 0.4 CA B:LYS70 4.5 30.7 1.0 N18 B:61F301 4.5 52.5 0.4 C B:LYS70 4.5 29.4 1.0 C10 B:61F301 4.6 45.2 0.6 N18 B:61F301 4.6 52.5 0.6 CB B:LYS70 4.6 33.7 1.0 S21 B:61F301 4.6 55.4 0.4 C B:ILE73 4.6 29.2 1.0 S21 B:61F301 4.7 55.3 0.6 CB B:ALA105 4.7 24.9 1.0 CB B:ASN74 4.7 35.6 1.0 CA B:ASN74 4.7 34.3 1.0 CG2 B:THR107 4.8 43.1 1.0 N12 B:61F301 4.8 50.3 0.4 O24 B:61F301 4.9 58.9 0.4 CA B:ILE73 4.9 29.3 1.0 CD1 B:ILE73 4.9 22.4 1.0 O24 B:61F301 4.9 59.5 0.6 N12 B:61F301 5.0 50.2 0.6 CG B:LYS70 5.0 39.6 1.0

Chlorine binding site 9 out of 23 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 Chlorine with other atoms in the Cl 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 B:Cl301 b:49.6 occ:0.41 CL27 B:61F301 0.0 49.6 0.4 CL27 B:61F301 0.1 50.1 0.6 C26 B:61F301 1.8 46.5 0.4 C26 B:61F301 1.9 46.5 0.6 C28 B:61F301 2.8 42.0 0.4 C25 B:61F301 2.8 49.9 0.4 C28 B:61F301 2.9 42.0 0.6 C25 B:61F301 2.9 49.9 0.6 OD1 B:ASN74 3.0 39.9 1.0 N20 B:61F301 3.1 50.6 0.4 N20 B:61F301 3.2 50.6 0.6 C19 B:61F301 3.3 51.0 0.4 C19 B:61F301 3.4 51.0 0.6 CG2 B:ILE73 3.4 25.2 1.0 CG B:ASN74 3.5 36.6 1.0 O B:HOH422 3.6 38.6 1.0 O B:LYS70 3.6 31.2 1.0 ND2 B:ASN74 3.8 37.2 1.0 CB B:ILE73 3.8 26.2 1.0 C29 B:61F301 4.1 42.7 0.4 C11 B:61F301 4.1 49.6 0.4 C29 B:61F301 4.2 42.7 0.6 N B:ASN74 4.2 29.8 1.0 C11 B:61F301 4.2 49.7 0.6 CA B:LYS70 4.4 30.7 1.0 C B:LYS70 4.4 29.4 1.0 C B:ILE73 4.5 29.2 1.0 CB B:LYS70 4.5 33.7 1.0 C10 B:61F301 4.6 45.2 0.4 CB B:ASN74 4.6 35.6 1.0 N18 B:61F301 4.6 52.5 0.4 CA B:ASN74 4.6 34.3 1.0 S21 B:61F301 4.7 55.4 0.4 S21 B:61F301 4.7 55.3 0.6 C10 B:61F301 4.7 45.2 0.6 N18 B:61F301 4.7 52.5 0.6 CB B:ALA105 4.8 24.9 1.0 CA B:ILE73 4.8 29.3 1.0 CD1 B:ILE73 4.8 22.4 1.0 O24 B:61F301 4.9 58.9 0.4 CG B:LYS70 4.9 39.6 1.0 O24 B:61F301 4.9 59.5 0.6 CG2 B:THR107 4.9 43.1 1.0 CG1 B:ILE73 5.0 26.5 1.0 N12 B:61F301 5.0 50.3 0.4

Chlorine binding site 10 out of 23 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 Chlorine with other atoms in the Cl 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 B:Cl304 b:36.8 occ:1.00 O B:GLY106 3.0 33.7 1.0 O B:HOH448 3.1 37.4 1.0 ND2 B:ASN53 3.4 33.0 1.0 CA B:GLN50 3.6 24.4 1.0 CB B:GLN50 3.8 23.4 1.0 CG B:GLN50 3.9 25.4 1.0 C B:GLY106 3.9 32.0 1.0 C07 B:61F301 4.0 43.2 0.6 CA B:GLY106 4.1 27.6 1.0 N B:GLN50 4.1 21.8 1.0 NE2 B:GLN114 4.2 24.4 1.0 C07 B:61F301 4.2 43.1 0.4 CG B:ASN53 4.3 28.5 1.0 CB B:ASN53 4.4 27.3 1.0 O B:PRO49 4.5 21.0 1.0 C B:PRO49 4.6 24.4 1.0 C08 B:61F301 4.6 43.4 0.6 C B:GLN50 4.8 25.8 1.0 C60 B:61F301 4.8 33.8 0.4 C08 B:61F301 4.8 43.4 0.4 C06 B:61F301 4.8 41.4 0.6 O B:GLN50 4.9 21.6 1.0 O B:SER109 4.9 26.3 1.0 C06 B:61F301 4.9 41.5 0.4 CD B:GLN50 5.0 35.6 1.0 C05 B:61F301 5.0 41.0 0.6

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