Iodine in PDB 6w0u: Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid, PDB code: 6w0u 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)	43.71 / 2.19
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.029, 46.029, 139.457, 90, 90, 90
R / Rfree (%)	21.1 / 27

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid (pdb code 6w0u). 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid, PDB code: 6w0u:
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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:39.7 occ:0.80 CD A:GLN137 3.1 48.8 1.0 NE2 A:GLN137 3.2 58.7 1.0 CG A:GLN137 3.2 40.9 1.0 O A:HOH405 3.5 34.9 1.0 OE1 A:GLN137 3.6 53.4 1.0 CG1 A:VAL113 3.7 25.4 1.0 OD1 A:CSD130 3.8 26.5 1.0 CB A:GLN137 3.9 36.2 1.0 CD1 A:LEU101 3.9 37.4 1.0 ND2 A:ASN120 4.1 31.0 1.0 CB A:VAL113 4.1 23.9 1.0 CG1 A:VAL126 4.2 30.5 1.0 OD2 A:CSD130 4.2 34.6 1.0 SG A:CSD130 4.3 28.4 1.0 CB A:ASN120 4.4 28.9 1.0 CA A:GLN137 4.5 33.5 1.0 CG A:ASN120 4.7 27.6 1.0 CG2 A:THR115 4.8 31.3 1.0 CD2 A:LEU63 4.8 34.2 1.0 O A:VAL113 4.8 23.2 1.0 CG2 A:VAL113 5.0 21.9 1.0

Iodine binding site 2 out of 5 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:52.5 occ:1.00 N A:GLY70 3.5 41.0 1.0 CB A:HIS67 3.7 40.6 1.0 CA A:GLY70 3.8 42.6 1.0 N A:LEU68 3.8 38.5 1.0 C A:HIS67 4.0 38.9 1.0 CA A:LEU68 4.2 40.4 1.0 N A:GLU69 4.2 38.7 1.0 C A:LEU68 4.2 39.6 1.0 CA A:HIS67 4.4 40.4 1.0 O A:HIS67 4.5 37.7 1.0 C A:GLY70 4.7 44.2 1.0 C A:GLU69 4.7 39.1 1.0 O A:LEU68 4.8 35.7 1.0 N A:LYS71 4.8 43.0 1.0 CG A:HIS67 4.8 39.9 1.0 CA A:GLU69 5.0 40.5 1.0

Iodine binding site 3 out of 5 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:50.5 occ:1.00 O A:HOH426 2.8 39.5 1.0 N A:LYS173 3.6 29.9 1.0 CB A:LYS173 3.7 32.6 1.0 CG A:LYS173 3.9 33.5 1.0 CD A:LYS71 4.0 54.6 1.0 O A:HOH422 4.0 31.7 1.0 N A:LEU172 4.1 32.3 1.0 CD A:LYS173 4.2 37.2 1.0 CE A:LYS71 4.2 58.0 1.0 CG1 A:VAL88 4.3 40.7 1.0 NZ A:LYS71 4.3 61.9 1.0 CB A:LEU172 4.3 30.7 1.0 CB A:HIS171 4.3 40.7 1.0 CA A:LYS173 4.3 30.3 1.0 C A:LEU172 4.5 29.2 1.0 CA A:LEU172 4.5 31.0 1.0 CD2 A:HIS171 4.6 46.3 1.0 C A:HIS171 4.7 34.0 1.0 CA A:HIS171 4.8 37.6 1.0 CB A:VAL88 4.8 39.6 1.0 CG A:HIS171 4.8 45.0 1.0 CG2 A:VAL88 4.9 38.5 1.0

Iodine binding site 4 out of 5 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:97.8 occ:1.00 CG2 A:THR124 3.5 41.4 1.0 OG A:SER123 3.6 33.4 1.0 CG2 A:THR125 3.6 30.3 0.5 CG2 A:THR125 3.6 32.7 0.5 N A:THR124 3.8 32.7 1.0 CA A:SER123 3.9 32.6 1.0 CB A:SER123 4.0 32.8 1.0 CA A:GLY94 4.1 47.6 1.0 N A:THR125 4.1 32.9 0.5 N A:THR125 4.2 32.1 0.5 C A:SER123 4.2 32.9 1.0 CB A:THR124 4.4 38.9 1.0 OG1 A:THR125 4.5 35.1 0.5 CB A:THR125 4.6 32.6 0.5 CA A:THR124 4.6 35.0 1.0 N A:GLY94 4.8 47.8 1.0 N A:GLN95 4.8 41.5 1.0 C A:GLY94 4.8 45.5 1.0 CB A:THR125 4.8 30.4 0.5 C A:THR124 4.9 33.9 1.0

Iodine binding site 5 out of 5 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic 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-(2-Ethynyl-5- Methyl-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:79.0 occ:1.00 CD A:PRO142 3.4 78.9 1.0 CG A:PRO142 3.6 81.4 1.0 NE2 A:GLN62 3.7 40.0 1.0 CD2 A:HIS114 3.9 35.3 1.0 NE2 A:HIS114 4.0 37.8 1.0 CG A:HIS114 4.0 33.0 1.0 CE1 A:HIS114 4.1 37.2 1.0 CG2 A:ILE60 4.1 28.4 1.0 ND1 A:HIS114 4.1 37.1 1.0 CG2 A:VAL79 4.3 29.0 1.0 CG1 A:VAL79 4.4 31.6 1.0 N A:PRO142 4.6 78.1 1.0 CB A:HIS114 4.6 29.6 1.0 CD A:GLN62 4.7 40.3 1.0 CB A:VAL79 4.8 28.0 1.0 CG A:GLN62 4.8 36.9 1.0

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