Iodine in PDB 7snn: Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide

The structure of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide, PDB code: 7snn 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)	36.07 / 2.37
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	92.272, 92.272, 57.87, 90, 90, 120
R / Rfree (%)	21.1 / 23.3

The structure of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Fluorine	(F)	4 atoms

The binding sites of Iodine atom in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide (pdb code 7snn). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide, PDB code: 7snn:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:56.5 occ:1.00 O A:HOH421 3.8 25.3 1.0 O A:HOH428 4.5 28.5 1.0 C21 A:9WW304 4.6 41.5 1.0 C22 A:9WW304 4.6 44.1 1.0

Iodine binding site 2 out of 3 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:35.0 occ:1.00 N A:GLU159 3.7 35.4 1.0 N A:LYS158 3.7 34.9 1.0 CA A:GLY156 3.8 37.0 1.0 CD A:PRO157 3.9 40.3 1.0 N A:PRO157 4.0 32.9 1.0 C A:GLY156 4.1 32.4 1.0 C A:LYS158 4.1 34.4 1.0 CB A:GLU159 4.2 33.0 1.0 CA A:LYS158 4.2 34.6 1.0 CB A:LYS158 4.3 36.9 1.0 CA A:GLU159 4.3 32.6 1.0 C A:PRO157 4.8 36.6 1.0 O A:GLY156 4.8 35.4 1.0 N A:GLY156 4.9 33.2 1.0 O A:LYS158 4.9 38.5 1.0 CA A:PRO157 4.9 37.0 1.0

Iodine binding site 3 out of 3 in the Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido)-1H-Indazol-7-Yl)-4- Oxo-3,4-Dihydropyrido[2,3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl) Ethyl)-2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H)- Yl)Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:86.7 occ:1.00 O A:PRO17 3.6 30.8 1.0 O A:HOH426 3.8 36.2 1.0 C A:PRO17 3.8 30.0 1.0 N A:ARG18 4.1 33.1 1.0 CB A:PRO17 4.1 29.0 1.0 CA A:ARG18 4.2 30.3 1.0 CB A:ASN21 4.3 33.0 1.0 CA A:PRO17 4.6 29.2 1.0 CG A:ASN21 4.8 37.7 1.0 ND2 A:ASN21 4.9 38.8 1.0 CB A:ARG18 4.9 29.8 1.0

D.Adu-Ampratwum, R.Haney, S.M.Bester, A.S.Annamalai, G.Wei, J.R.Fuchs, M.Kvaratskhelia. Disulfide Stabilized Hiv-1 Ca Hexamer in Complex with Capsid Inhibitor N-(1-(3-(4-Chloro-1-Methyl-3-(Methylsulfonamido) -1H-Indazol-7-Yl)-4-Oxo-3,4-Dihydropyrido[2, 3-D]Pyrimidin-2-Yl)-2-(3,5-Difluorophenyl)Ethyl) -2-(3-(Difluoromethyl)-5,6-Dihydrocyclopenta[C]Pyrazol-1(4H) -Yl)Acetamide To Be Published.