Iodine in PDB 7l23: 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: 7l23 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)	34.70 / 2.26
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.27, 46.27, 138.71, 90, 90, 90
R / Rfree (%)	21.6 / 28

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 7l23). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 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: 7l23:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 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:I303 b:50.2 occ:0.60 N A:GLY70 3.5 45.1 1.0 CB A:HIS67 3.8 51.0 1.0 CA A:GLY70 3.8 49.1 1.0 N A:LEU68 3.9 50.8 1.0 C A:HIS67 4.0 48.0 1.0 N A:GLU69 4.2 46.1 1.0 CA A:LEU68 4.2 50.4 1.0 C A:LEU68 4.3 49.6 1.0 O A:HIS67 4.4 45.5 1.0 CA A:HIS67 4.5 53.0 1.0 C A:GLU69 4.7 42.9 1.0 C A:GLY70 4.7 53.4 1.0 N A:LYS71 4.8 53.4 1.0 O A:LEU68 4.9 46.6 1.0 CG A:HIS67 4.9 49.8 1.0 CA A:GLU69 4.9 47.6 1.0

Iodine binding site 2 out of 5 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:I304 b:39.0 occ:0.38 NE2 A:GLN137 3.0 75.3 1.0 CD A:GLN137 3.1 65.7 1.0 O A:HOH403 3.3 73.5 1.0 CG A:GLN137 3.4 56.3 1.0 CB A:GLN137 3.6 47.3 1.0 OE1 A:GLN137 3.6 62.2 1.0 CG1 A:VAL113 3.9 31.9 1.0 CD1 A:LEU101 4.1 41.5 1.0 CG1 A:VAL126 4.1 35.0 1.0 CB A:VAL113 4.3 29.9 1.0 SG A:CYS130 4.3 40.5 1.0 CB A:ASN120 4.3 41.3 1.0 CA A:GLN137 4.3 40.5 1.0 OD1 A:ASN120 4.4 46.4 1.0 CG A:ASN120 4.7 38.6 1.0 CD2 A:LEU63 4.7 50.2 1.0 CG2 A:THR115 4.8 35.3 0.7 O A:VAL113 4.8 32.1 1.0

Iodine binding site 3 out of 5 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:I305 b:65.0 occ:0.51 CE A:LYS71 3.4 65.5 1.0 N A:LYS173 3.5 38.8 1.0 O A:HOH417 3.6 45.8 1.0 O A:HOH416 3.8 44.1 1.0 N A:LEU172 3.8 42.9 1.0 CB A:LYS173 3.9 46.7 1.0 CB A:LEU172 3.9 39.3 1.0 CG A:LYS173 4.1 51.1 1.0 CD A:LYS173 4.1 59.7 1.0 CB A:HIS171 4.2 52.6 1.0 NZ A:LYS71 4.2 66.1 1.0 CA A:LEU172 4.2 42.4 1.0 CA A:LYS173 4.3 40.8 1.0 C A:LEU172 4.4 36.9 1.0 CG1 A:VAL88 4.4 49.0 1.0 CD A:LYS71 4.5 60.1 1.0 C A:HIS171 4.6 46.0 1.0 CA A:HIS171 4.6 50.5 1.0 CB A:VAL88 4.9 46.8 1.0 CG A:LEU172 5.0 40.0 1.0 CE A:LYS173 5.0 63.3 1.0

Iodine binding site 4 out of 5 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:I306 b:76.0 occ:0.57 ND1 A:HIS114 3.9 48.3 1.0 CE1 A:HIS114 4.0 44.5 1.0 CG A:HIS114 4.0 39.7 1.0 NE2 A:HIS114 4.1 44.2 1.0 CD2 A:HIS114 4.2 43.5 1.0 CG2 A:VAL79 4.3 41.9 1.0 OE1 A:GLN62 4.3 78.5 1.0 CG2 A:ILE60 4.4 40.2 1.0 CG1 A:VAL79 4.5 46.6 1.0 CB A:HIS114 4.6 38.4 1.0 CB A:VAL79 4.9 41.5 1.0 CD A:GLN62 4.9 64.4 1.0

Iodine binding site 5 out of 5 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 5 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:I307 b:65.5 occ:0.30 OE1 A:GLN62 2.8 78.5 1.0 O A:GLY140 3.0 54.6 1.0 C A:GLY140 3.5 49.4 1.0 CD A:GLN62 3.6 64.4 1.0 C A:THR115 3.7 38.7 1.0 N A:ASP116 3.7 41.7 1.0 CB A:ASP116 4.0 51.9 1.0 O A:THR115 4.0 38.3 1.0 CA A:ASP116 4.0 50.1 1.0 CA A:THR115 4.1 35.3 0.7 CA A:THR115 4.1 35.8 0.3 O A:HIS114 4.1 32.7 1.0 CG A:GLN62 4.1 51.8 1.0 C A:HIS114 4.2 34.8 1.0 CB A:HIS114 4.2 38.4 1.0 OD1 A:ASP116 4.2 67.7 1.0 N A:THR115 4.3 34.9 1.0 CG A:ASP116 4.3 64.0 1.0 CA A:GLY140 4.3 48.2 1.0 O A:HOH402 4.4 39.6 1.0 NE2 A:GLN62 4.6 61.4 1.0 N A:GLY140 4.8 42.9 1.0 CA A:HIS114 4.8 33.6 1.0

B.Chiew, M.J.Scanlon. Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening To Be Published.