Iodine in PDB 7snl: 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-(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 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide, PDB code: 7snl 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)	46.93 / 2.39
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	92.26, 92.26, 57.98, 90, 90, 120
R / Rfree (%)	24.3 / 26.1

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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Fluorine	(F)	5 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide (pdb code 7snl). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide, PDB code: 7snl:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:52.4 occ:1.00 O A:HOH510 3.7 45.1 1.0 O A:HOH433 3.8 25.5 1.0 C22 A:9VI301 4.6 49.9 1.0 N23 A:9VI301 4.7 52.0 1.0

Iodine binding site 2 out of 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:33.1 occ:1.00 N A:LYS158 3.6 39.8 1.0 N A:GLU159 3.7 34.9 1.0 CA A:GLY156 3.8 35.9 1.0 CD A:PRO157 3.9 36.6 1.0 N A:PRO157 4.0 33.2 1.0 C A:GLY156 4.1 33.9 1.0 CB A:LYS158 4.1 41.5 1.0 C A:LYS158 4.1 36.3 1.0 CA A:LYS158 4.1 38.4 1.0 CB A:GLU159 4.3 30.8 1.0 CA A:GLU159 4.4 35.6 1.0 C A:PRO157 4.7 37.3 1.0 CA A:PRO157 4.9 35.0 1.0 O A:GLY156 4.9 33.4 1.0 N A:GLY156 4.9 33.5 1.0 O A:LYS158 4.9 39.1 1.0

Iodine binding site 3 out of 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:77.1 occ:1.00 NH2 A:ARG162 3.5 44.0 1.0 NE2 A:GLN219 3.5 56.5 1.0 NE A:ARG162 3.5 39.5 1.0 CG A:GLN219 3.8 49.3 1.0 CD A:GLN219 3.9 58.3 1.0 CE A:MET215 3.9 32.9 1.0 CZ A:ARG162 3.9 43.8 1.0 CB A:ARG162 4.2 35.3 1.0 CL A:CL307 4.3 39.6 1.0 O A:MET215 4.5 37.2 1.0 CG A:ARG162 4.6 37.8 1.0 CB A:MET215 4.7 31.1 1.0 CD A:ARG162 4.7 39.6 1.0 OE1 A:GLN219 4.8 70.9 1.0 C A:MET215 4.9 39.2 1.0

Iodine binding site 4 out of 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:83.3 occ:1.00 O A:HOH517 3.4 57.2 1.0 O A:PRO17 3.8 28.7 1.0 O A:HOH451 3.9 38.9 1.0 C A:PRO17 3.9 26.9 1.0 N A:ARG18 4.1 28.4 1.0 CB A:PRO17 4.2 31.3 1.0 CA A:ARG18 4.2 27.6 1.0 CB A:ASN21 4.3 28.8 1.0 CG A:ARG18 4.4 33.2 1.0 CA A:PRO17 4.7 30.9 1.0 CG A:ASN21 4.7 33.7 1.0 CB A:ARG18 4.9 26.3 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-(Trifluoromethyl)-4,5,6,7-Tetrahydro-1H-Indazol-1-Yl) Acetamide To Be Published.