Iodine in PDB 6we7: Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid, PDB code: 6we7 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)	43.80 / 2.28
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.111, 46.111, 140.22, 90, 90, 90
R / Rfree (%)	21.8 / 29.4

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid (pdb code 6we7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid, PDB code: 6we7:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic 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 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:60.6 occ:1.00 H A:GLY70 2.8 42.6 1.0 HB3 A:HIS67 3.2 46.0 1.0 HA2 A:GLY70 3.5 42.9 1.0 HB2 A:HIS67 3.6 45.8 1.0 N A:GLY70 3.6 42.9 1.0 HA A:LEU68 3.7 44.2 1.0 N A:LEU68 3.8 44.0 1.0 H A:GLU69 3.8 43.9 1.0 CB A:HIS67 3.9 44.9 1.0 H A:LEU68 3.9 43.8 1.0 C A:HIS67 4.0 43.5 1.0 N A:GLU69 4.0 43.5 1.0 CA A:LEU68 4.1 43.9 1.0 CA A:GLY70 4.1 42.5 1.0 C A:LEU68 4.2 43.2 1.0 O A:HIS67 4.3 44.5 1.0 H A:LYS71 4.5 44.1 1.0 CA A:HIS67 4.6 44.9 1.0 C A:GLU69 4.7 42.6 1.0 HA3 A:GLY70 4.8 43.6 1.0 CA A:GLU69 4.9 43.8 1.0 O A:LEU68 4.9 37.5 1.0 HA A:GLU69 5.0 44.4 1.0 HA A:HIS67 5.0 43.7 1.0

Iodine binding site 2 out of 2 in the Hiv Integrase Core Domain in Complex with Inhibitor 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic 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 3-Methyl-2-{5- Methyl-2-[2-(Thiophen-2-Yl)Ethynyl]-1- Benzofuran-3-Yl}Butanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:56.1 occ:1.00 HE3 A:LYS71 2.8 52.1 1.0 H A:LYS173 2.9 38.8 1.0 HE2 A:LYS71 3.0 51.9 1.0 HG2 A:LYS173 3.0 46.1 1.0 HB3 A:LYS173 3.1 42.2 1.0 HD2 A:LYS173 3.2 48.4 1.0 HB3 A:LEU172 3.3 39.5 1.0 HB3 A:HIS171 3.3 51.6 1.0 CE A:LYS71 3.4 52.5 1.0 H A:LEU172 3.6 42.5 1.0 CG A:LYS173 3.6 46.0 1.0 HG12 A:VAL88 3.6 39.2 1.0 O A:HOH429 3.7 40.8 1.0 N A:LYS173 3.7 38.2 1.0 CB A:LYS173 3.8 42.0 1.0 CD A:LYS173 3.8 48.5 1.0 HG22 A:VAL88 4.0 39.1 1.0 N A:LEU172 4.1 41.0 1.0 HD2 A:LYS71 4.1 49.9 1.0 CB A:LEU172 4.2 39.1 1.0 HD3 A:LYS173 4.2 48.3 1.0 HD2 A:HIS171 4.2 56.8 1.0 HZ2 A:LYS71 4.2 53.9 1.0 CB A:HIS171 4.3 51.5 1.0 CA A:LYS173 4.3 38.7 1.0 CD A:LYS71 4.3 51.0 1.0 NZ A:LYS71 4.4 53.6 1.0 CG1 A:VAL88 4.4 39.1 1.0 HB A:VAL88 4.5 37.8 1.0 CA A:LEU172 4.5 40.1 1.0 HG3 A:LYS173 4.5 45.4 1.0 HG11 A:VAL88 4.6 39.0 1.0 C A:LEU172 4.6 37.9 1.0 HB2 A:LYS173 4.6 41.5 1.0 HD23 A:LEU172 4.6 39.6 1.0 HA A:LYS173 4.7 38.9 1.0 HB2 A:LEU172 4.7 40.1 1.0 HA A:HIS171 4.7 50.3 1.0 HB2 A:HIS171 4.8 51.2 1.0 C A:HIS171 4.8 46.3 1.0 CG2 A:VAL88 4.8 39.3 1.0 CB A:VAL88 4.8 37.5 1.0 HD3 A:LYS71 4.9 51.0 1.0 HZ3 A:LYS71 4.9 53.7 1.0 HG A:LEU172 4.9 38.5 1.0 CD2 A:HIS171 4.9 57.0 1.0 CA A:HIS171 4.9 49.5 1.0

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