Iodine in PDB 7sia: Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid, PDB code: 7sia 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)	46.28 / 1.85
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	46.277, 46.277, 139.003, 90, 90, 90
R / Rfree (%)	22.9 / 26.4

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid (pdb code 7sia). 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-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid, PDB code: 7sia:
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-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}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-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:35.1 occ:1.00 H A:LYS173 2.9 29.3 1.0 HE3 A:LYS173 3.1 77.6 1.0 HZ1 A:LYS71 3.1 48.5 1.0 HG2 A:LYS173 3.1 38.8 1.0 O A:HOH423 3.2 38.2 1.0 HE3 A:LYS71 3.4 49.7 1.0 HB3 A:LYS173 3.4 39.7 1.0 HZ3 A:LYS71 3.4 48.5 1.0 HB3 A:LEU172 3.4 34.3 1.0 HB3 A:HIS171 3.5 42.1 1.0 HG11 A:VAL88 3.5 54.7 1.0 NZ A:LYS71 3.6 40.3 1.0 HE2 A:LYS173 3.6 77.6 1.0 HD3 A:LYS71 3.6 39.4 1.0 H A:LEU172 3.6 38.5 1.0 N A:LYS173 3.7 24.3 1.0 CE A:LYS173 3.7 64.6 1.0 CE A:LYS71 3.9 41.3 1.0 CG A:LYS173 3.9 32.2 1.0 CB A:LYS173 4.0 32.9 1.0 N A:LEU172 4.1 31.9 1.0 HG21 A:VAL88 4.3 34.3 1.0 CD A:LYS71 4.3 32.7 1.0 CB A:LEU172 4.3 28.5 1.0 CB A:HIS171 4.4 35.0 1.0 CD A:LYS173 4.4 35.9 1.0 HZ2 A:LYS71 4.4 48.5 1.0 CG1 A:VAL88 4.4 45.5 1.0 CA A:LYS173 4.5 23.4 1.0 HD2 A:HIS171 4.5 48.5 1.0 HB A:VAL88 4.5 38.3 1.0 CA A:LEU172 4.6 30.4 1.0 C A:LEU172 4.6 23.3 1.0 HA A:HIS171 4.6 39.2 1.0 HG12 A:VAL88 4.7 54.7 1.0 HG3 A:LYS173 4.7 38.8 1.0 HE2 A:LYS71 4.8 49.7 1.0 C A:HIS171 4.8 32.0 1.0 HB2 A:LEU172 4.9 34.3 1.0 CA A:HIS171 4.9 32.5 1.0 HD2 A:LYS173 4.9 43.2 1.0 HB2 A:HIS171 4.9 42.1 1.0 HA A:LYS173 4.9 28.2 1.0 HB2 A:LYS173 4.9 39.7 1.0 HD2 A:LYS71 4.9 39.4 1.0 CB A:VAL88 4.9 31.8 1.0 HD23 A:LEU172 4.9 36.5 1.0 HZ2 A:LYS173 5.0 70.9 1.0 HG2 A:LYS71 5.0 46.2 1.0 NZ A:LYS173 5.0 59.0 1.0

Iodine binding site 2 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}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-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:46.9 occ:1.00 H A:GLY70 2.8 35.0 1.0 HB3 A:HIS67 3.0 66.9 1.0 HA2 A:GLY70 3.3 36.9 1.0 N A:GLY70 3.6 29.0 1.0 HB2 A:HIS67 3.7 66.9 1.0 CB A:HIS67 3.7 55.6 1.0 HA A:LEU68 3.9 39.2 1.0 CA A:GLY70 3.9 30.6 1.0 H A:GLU69 4.1 35.0 1.0 N A:LEU68 4.1 27.7 1.0 C A:HIS67 4.2 43.6 1.0 N A:GLU69 4.2 29.1 1.0 C A:LEU68 4.2 31.3 1.0 CA A:LEU68 4.3 32.6 1.0 O A:HOH415 4.4 27.5 1.0 H A:LYS71 4.4 40.0 1.0 O A:HIS67 4.4 45.8 1.0 H A:LEU68 4.4 33.4 1.0 CA A:HIS67 4.6 51.1 1.0 HA3 A:GLY70 4.7 36.9 1.0 C A:GLU69 4.7 29.8 1.0 O A:LEU68 4.7 33.8 1.0 C A:GLY70 4.8 32.4 1.0 CG A:HIS67 4.8 54.5 1.0 N A:LYS71 4.8 33.2 1.0 HA A:HIS67 4.9 61.5 1.0 O A:LYS71 4.9 28.1 1.0 CA A:GLU69 4.9 30.9 1.0

Iodine binding site 3 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}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-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I301 b:38.1 occ:1.00 HB2 B:GLN137 2.7 47.5 1.0 HB3 B:GLN137 2.7 47.5 1.0 HD22 B:ASN120 3.0 32.6 1.0 CB B:GLN137 3.1 39.5 1.0 HG2 B:GLN137 3.4 49.9 1.0 HD11 B:LEU101 3.4 32.8 1.0 HB3 B:ASN120 3.5 38.7 1.0 HG12 B:VAL113 3.6 29.0 1.0 OE1 B:GLN137 3.6 43.8 1.0 CG B:GLN137 3.7 41.5 1.0 HG13 B:VAL126 3.7 35.6 1.0 ND2 B:ASN120 3.8 27.1 1.0 HB B:VAL113 3.8 33.5 1.0 HG B:CYS130 3.8 29.5 1.0 HD13 B:LEU101 3.8 32.8 1.0 HG11 B:VAL126 3.9 35.6 1.0 HG11 B:VAL113 3.9 29.0 1.0 HG12 B:VAL126 4.0 35.6 1.0 CG1 B:VAL126 4.0 29.6 1.0 CD1 B:LEU101 4.1 27.2 1.0 HD21 B:LEU63 4.1 30.5 1.0 CD B:GLN137 4.1 47.5 1.0 CG1 B:VAL113 4.1 24.1 1.0 HA B:GLN137 4.2 36.0 1.0 CB B:ASN120 4.3 32.1 1.0 HG22 B:THR115 4.3 31.4 1.0 SG B:CYS130 4.3 24.4 1.0 HD21 B:ASN120 4.3 32.6 1.0 HG21 B:THR115 4.3 31.4 1.0 HD21 B:LEU101 4.3 30.8 1.0 CA B:GLN137 4.3 29.9 1.0 HB2 B:ASN120 4.3 38.7 1.0 HD23 B:LEU63 4.3 30.5 1.0 CB B:VAL113 4.5 27.8 1.0 CG B:ASN120 4.5 26.6 1.0 HD12 B:LEU101 4.6 32.8 1.0 HG3 B:GLN137 4.6 49.9 1.0 CD2 B:LEU63 4.7 25.3 1.0 HG1 B:THR115 4.8 46.6 1.0 CG2 B:THR115 4.8 26.0 1.0 O B:VAL113 4.9 28.2 1.0

Iodine binding site 4 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-[2-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}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-(2-{3-[(4-{2- [(3-{2-[3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Formamido]Ethyl}Piperazin-1-Yl)Methyl]Phenyl}Ethynyl)-5-Methyl-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:42.2 occ:1.00 H B:GLY70 2.6 35.2 1.0 HA2 B:GLY70 3.1 37.1 1.0 HB3 B:HIS67 3.1 37.8 1.0 N B:GLY70 3.4 29.2 1.0 CA B:GLY70 3.7 30.8 1.0 H B:LEU68 3.8 35.0 1.0 N B:LEU68 3.8 29.1 1.0 HA B:LEU68 3.9 34.7 1.0 HB2 B:HIS67 3.9 37.8 1.0 CB B:HIS67 3.9 31.4 1.0 H B:GLU69 4.0 38.7 1.0 O B:HOH420 4.0 32.7 1.0 N B:GLU69 4.1 32.1 1.0 C B:HIS67 4.2 27.5 1.0 CA B:LEU68 4.2 28.8 1.0 C B:LEU68 4.3 31.8 1.0 HA3 B:GLY70 4.5 37.1 1.0 H B:LYS71 4.5 43.3 1.0 C B:GLU69 4.5 27.6 1.0 C B:GLY70 4.6 31.7 1.0 O B:HIS67 4.6 29.9 1.0 CA B:HIS67 4.6 33.3 1.0 N B:LYS71 4.8 36.0 1.0 CA B:GLU69 4.8 28.8 1.0 HA B:GLU69 4.9 34.7 1.0 O B:LEU68 4.9 33.7 1.0 HA B:HIS67 5.0 40.1 1.0

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