Iodine in PDB 6vx2: Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid, PDB code: 6vx2 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)	43.95 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.288, 46.288, 140.096, 90, 90, 90
R / Rfree (%)	21.6 / 29.5

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid (pdb code 6vx2). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid, PDB code: 6vx2:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:96.1 occ:1.00 ND1 A:HIS114 3.7 37.4 1.0 CE1 A:HIS114 3.9 37.5 1.0 CG A:HIS114 4.1 34.8 1.0 CG2 A:VAL79 4.2 29.5 1.0 C A:ILE141 4.2 58.1 1.0 NE2 A:GLN62 4.2 51.1 1.0 CG2 A:ILE60 4.2 32.4 1.0 CG1 A:VAL79 4.3 30.5 1.0 NE2 A:HIS114 4.4 37.5 1.0 CD2 A:HIS114 4.5 36.2 1.0 CB A:HIS114 4.7 31.8 1.0 CB A:VAL79 4.8 29.5 1.0 CA A:ILE141 4.8 56.5 1.0

Iodine binding site 2 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:67.0 occ:1.00 N A:LYS173 3.6 32.8 1.0 CB A:LYS173 3.7 35.0 1.0 CD A:LYS173 3.8 37.7 1.0 CG A:LYS173 3.9 36.2 1.0 CE A:LYS71 3.9 52.5 1.0 CD A:LYS71 4.0 50.0 1.0 N A:LEU172 4.1 36.7 1.0 CB A:LEU172 4.3 36.1 1.0 CB A:HIS171 4.3 43.9 1.0 CA A:LYS173 4.3 33.4 1.0 NZ A:LYS71 4.4 55.0 1.0 C A:LEU172 4.5 33.8 1.0 CA A:LEU172 4.5 35.8 1.0 C A:HIS171 4.6 39.4 1.0 CG1 A:VAL88 4.6 39.0 1.0 CA A:HIS171 4.7 42.0 1.0 CB A:VAL88 4.9 37.1 1.0 CG2 A:VAL88 5.0 37.3 1.0

Iodine binding site 3 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:133.6 occ:1.00 CB A:PRO109 3.5 26.9 1.0 CA A:PRO109 3.8 26.4 1.0 CG A:PRO109 4.4 27.1 1.0 N A:PRO109 4.5 26.4 1.0 CE A:LYS111 4.8 45.2 1.0

Iodine binding site 4 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:123.2 occ:1.00 N A:PHE139 3.5 43.8 1.0 CB A:PHE139 3.8 43.7 1.0 CA A:PHE139 4.2 44.2 1.0 CA A:GLU138 4.3 41.4 1.0 C A:GLU138 4.4 41.9 1.0 CE2 A:PHE121 4.6 39.1 1.0 CG A:GLU138 4.7 49.2 1.0 O A:PHE139 4.7 43.7 1.0 CZ A:PHE121 4.8 39.2 1.0 CB A:GLU138 4.9 45.0 1.0 C A:PHE139 5.0 45.2 1.0

Iodine binding site 5 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:58.9 occ:1.00 N A:GLY70 3.5 38.5 1.0 CA A:GLY70 3.7 40.1 1.0 CB A:HIS67 3.8 40.9 1.0 N A:LEU68 3.8 39.1 1.0 C A:HIS67 3.9 38.9 1.0 CA A:LEU68 4.2 38.2 1.0 N A:GLU69 4.3 37.8 1.0 O A:HIS67 4.3 40.2 1.0 C A:LEU68 4.4 37.7 1.0 CA A:HIS67 4.4 40.4 1.0 C A:GLU69 4.7 37.2 1.0 C A:GLY70 4.7 40.9 1.0 CG A:HIS67 4.9 41.3 1.0

Iodine binding site 6 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 6 of Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:70.1 occ:1.00 OE1 A:GLN137 3.3 48.4 1.0 CG A:GLN137 3.4 39.3 1.0 OD1 A:CSD130 3.6 39.6 1.0 CD A:GLN137 3.7 44.3 1.0 O A:HOH401 3.8 47.9 1.0 CB A:GLN137 3.8 36.7 1.0 CG1 A:VAL113 3.9 26.6 1.0 CD1 A:LEU101 3.9 33.0 1.0 CG1 A:VAL126 4.1 34.0 1.0 CB A:VAL113 4.2 26.8 1.0 CB A:ASN120 4.2 40.1 1.0 SG A:CSD130 4.3 36.3 1.0 OD1 A:ASN120 4.3 46.1 1.0 CA A:GLN137 4.3 35.9 1.0 OD2 A:CSD130 4.3 40.1 1.0 CG A:ASN120 4.6 38.3 1.0 O A:VAL113 4.6 27.0 1.0 CG2 A:THR115 4.7 34.8 1.0 CD2 A:LEU63 4.8 35.9 1.0 NE2 A:GLN137 5.0 44.7 1.0

Iodine binding site 7 out of 7 in the Hiv Integrase Core Domain in Complex with Inhibitor (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 7 of Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1- Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:114.7 occ:1.00 CA A:GLY82 3.7 21.8 1.0 O A:SER81 3.8 25.4 1.0 NH1 A:ARG199 3.9 32.9 1.0 CE1 A:HIS183 4.0 26.0 1.0 CE A:MET154 4.2 58.4 1.0 O A:GLY82 4.2 21.4 1.0 NE2 A:HIS183 4.2 26.1 1.0 C A:GLY82 4.3 21.1 1.0 NZ A:LYS188 4.6 66.3 1.0 N A:GLY82 4.6 22.8 1.0 C A:SER81 4.7 25.2 1.0 CD A:LYS188 4.7 67.8 1.0 CB A:ALA196 4.7 24.1 1.0 CZ A:ARG199 5.0 33.5 1.0

M.A.Gorman, M.W.Parker. Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1-Benzofuran-3-Yl)Acetic Acid To Be Published.