Iodine in PDB 6wc8: Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid, PDB code: 6wc8 was solved by M.A.Gorman, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.88 / 1.88
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.231, 46.231, 139.328, 90, 90, 90
R / Rfree (%)	23.8 / 27.8

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid (pdb code 6wc8). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid, PDB code: 6wc8:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:44.9 occ:0.80 N A:GLY70 3.5 35.7 1.0 CB A:HIS67 3.8 38.4 1.0 CA A:GLY70 3.8 36.7 1.0 N A:GLU69 4.1 38.5 1.0 N A:LEU68 4.1 36.5 1.0 C A:HIS67 4.2 35.1 1.0 C A:LEU68 4.3 38.7 1.0 CA A:LEU68 4.4 38.5 1.0 CA A:HIS67 4.5 35.8 1.0 C A:GLU69 4.6 37.7 1.0 O A:HIS67 4.6 33.8 1.0 O A:LEU68 4.7 38.0 1.0 C A:GLY70 4.8 37.2 1.0 CG A:HIS67 4.8 38.7 1.0 CA A:GLU69 4.9 38.0 1.0 N A:LYS71 4.9 35.8 1.0

Iodine binding site 2 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:45.1 occ:0.80 CE A:LYS71 3.4 44.1 1.0 O A:HOH423 3.4 45.4 1.0 I A:IOD305 3.6 123.0 0.8 CD A:LYS71 3.7 42.8 1.0 N A:LYS173 3.8 31.6 1.0 CB A:LYS173 4.0 33.2 1.0 N A:LEU172 4.0 37.8 1.0 CD A:LYS173 4.1 39.9 1.0 CB A:LEU172 4.1 34.0 1.0 CB A:HIS171 4.2 47.4 1.0 CG1 A:VAL88 4.2 36.4 1.0 CG A:LYS173 4.3 35.0 1.0 CA A:LEU172 4.4 34.9 1.0 CA A:LYS173 4.5 31.8 1.0 C A:LEU172 4.6 32.1 1.0 C A:HIS171 4.6 41.5 1.0 NZ A:LYS71 4.6 44.9 1.0 CA A:HIS171 4.6 44.8 1.0 CB A:VAL88 4.8 34.5 1.0 CG A:HIS171 4.9 53.3 1.0 CD2 A:HIS171 4.9 54.4 1.0 CG2 A:VAL88 4.9 37.8 1.0

Iodine binding site 3 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:66.3 occ:1.00 N A:ARG187 4.0 40.9 1.0 CD A:ARG187 4.1 49.1 1.0 CA A:LYS186 4.3 34.7 1.0 CG A:ARG187 4.4 49.0 1.0 O A:LYS185 4.5 26.2 1.0 C A:LYS186 4.5 38.5 1.0 NE A:ARG187 4.6 50.9 1.0 CB A:ARG187 4.7 46.4 1.0 CA A:ARG187 4.9 43.9 1.0

Iodine binding site 4 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-(3- Fluorophenyl)-2-(2-(Thiophen-2-Yl)Ethynyl)-1- Benzofuran-3-Yl) Ethanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:123.0 occ:0.80 CG1 A:VAL88 3.4 36.4 1.0 CD A:LYS71 3.6 42.8 1.0 I A:IOD303 3.6 45.1 0.8 CD A:PRO90 3.9 62.7 1.0 N A:PRO90 4.0 59.6 1.0 CE A:LYS71 4.1 44.1 1.0 C A:ILE89 4.3 48.6 1.0 CB A:VAL88 4.3 34.5 1.0 CG A:LYS71 4.5 40.2 1.0 CG A:PRO90 4.5 67.2 1.0 CB A:PRO90 4.6 67.1 1.0 O A:ILE89 4.6 46.8 1.0 C A:VAL88 4.6 33.9 1.0 O A:VAL88 4.7 35.1 1.0 CA A:PRO90 4.7 64.9 1.0 NZ A:LYS71 4.7 44.9 1.0 CA A:ILE89 4.7 43.7 1.0 N A:ILE89 4.8 37.0 1.0

M.A.Gorman, M.W.Parker. Hiv Integrase Core Domain in Complex with Inhibitor To Be Published.