Iodine in PDB 7rq0: Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}Ethyl)Piperazin-1-Yl]Methyl}Phenyl)Ethynyl]-5-Methyl-1- Benzofuran-3-Yl}Acetic Acid, PDB code: 7rq0 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)	38.54 / 1.95
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	46.417, 46.417, 138.297, 90, 90, 90
R / Rfree (%)	23 / 27

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}Ethyl)Piperazin-1-Yl]Methyl}Phenyl)Ethynyl]-5-Methyl-1- Benzofuran-3-Yl}Acetic Acid (pdb code 7rq0). 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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}Ethyl)Piperazin-1-Yl]Methyl}Phenyl)Ethynyl]-5-Methyl-1- Benzofuran-3-Yl}Acetic Acid, PDB code: 7rq0:
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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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:78.7 occ:1.00 HE3 A:LYS173 2.5 73.9 1.0 HZ2 A:LYS173 2.6 68.9 1.0 HD3 A:LYS71 2.6 47.6 1.0 HZ1 A:LYS173 2.6 68.9 1.0 HE3 A:LYS71 2.7 60.3 1.0 NZ A:LYS173 2.9 57.4 1.0 HB3 A:LEU172 2.9 42.8 1.0 H A:LYS173 3.0 39.5 1.0 HG11 A:VAL88 3.0 48.5 1.0 CE A:LYS173 3.1 61.5 1.0 HB3 A:LYS173 3.2 47.6 1.0 CD A:LYS71 3.2 39.6 1.0 CE A:LYS71 3.3 50.1 1.0 HD2 A:LYS71 3.4 47.6 1.0 HZ2 A:LYS71 3.5 54.3 1.0 HG21 A:VAL88 3.5 38.7 1.0 HE2 A:LYS173 3.7 73.9 1.0 HZ3 A:LYS173 3.7 68.9 1.0 N A:LYS173 3.8 32.8 1.0 HD23 A:LEU172 3.8 39.9 1.0 HG2 A:LYS173 3.8 46.5 1.0 H A:LEU172 3.9 46.5 1.0 NZ A:LYS71 3.9 45.2 1.0 CB A:LEU172 3.9 35.6 1.0 CB A:LYS173 4.0 39.6 1.0 CG1 A:VAL88 4.0 40.3 1.0 HZ1 A:LYS71 4.1 54.3 1.0 HE2 A:LYS71 4.2 60.3 1.0 CG A:LYS173 4.2 38.7 1.0 HB3 A:HIS171 4.2 55.3 1.0 N A:LEU172 4.2 38.7 1.0 CD A:LYS173 4.3 47.8 1.0 HB A:VAL88 4.3 41.1 1.0 HG A:LEU172 4.4 47.1 1.0 CG2 A:VAL88 4.4 32.2 1.0 HB2 A:LEU172 4.4 42.8 1.0 HG12 A:VAL88 4.4 48.5 1.0 CA A:LEU172 4.4 37.8 1.0 CA A:LYS173 4.5 34.2 1.0 CB A:VAL88 4.5 34.2 1.0 CG A:LEU172 4.5 39.2 1.0 CD2 A:LEU172 4.5 33.2 1.0 HG13 A:VAL88 4.5 48.5 1.0 C A:LEU172 4.6 27.3 1.0 CG A:LYS71 4.6 42.4 1.0 HZ3 A:LYS71 4.7 54.3 1.0 HB2 A:LYS173 4.7 47.6 1.0 HG2 A:LYS71 4.7 51.0 1.0 HA A:LYS173 4.8 41.1 1.0 HD3 A:LYS173 4.8 57.5 1.0 HD22 A:LEU172 4.8 39.9 1.0 HG22 A:VAL88 4.9 38.7 1.0 HB3 A:LYS71 4.9 48.3 1.0 HD2 A:LYS173 5.0 57.5 1.0

Iodine binding site 2 out of 5 in the Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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:I304 b:47.5 occ:1.00 H A:GLY70 2.6 50.8 1.0 HB3 A:HIS67 3.1 55.0 1.0 HA2 A:GLY70 3.2 59.4 1.0 N A:GLY70 3.4 42.7 1.0 CA A:GLY70 3.8 49.4 1.0 HA A:LEU68 3.8 48.3 1.0 HB2 A:HIS67 3.8 55.0 1.0 CB A:HIS67 3.9 45.8 1.0 H A:GLU69 4.0 47.3 1.0 O A:HOH422 4.0 43.5 1.0 H A:LYS71 4.0 48.9 1.0 N A:GLU69 4.1 39.8 1.0 C A:LEU68 4.2 37.2 1.0 N A:LEU68 4.2 37.1 1.0 CA A:LEU68 4.3 40.2 1.0 C A:HIS67 4.3 37.8 1.0 H A:LEU68 4.5 44.6 1.0 C A:GLU69 4.6 44.0 1.0 HA3 A:GLY70 4.6 59.4 1.0 O A:HIS67 4.6 43.6 1.0 N A:LYS71 4.6 40.7 1.0 C A:GLY70 4.6 43.4 1.0 CA A:HIS67 4.7 40.2 1.0 O A:LEU68 4.8 39.7 1.0 CA A:GLU69 4.8 41.5 1.0 CG A:HIS67 4.9 51.1 1.0 O A:LYS71 4.9 41.3 1.0 HA A:GLU69 4.9 49.3 1.0

Iodine binding site 3 out of 5 in the Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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:I305 b:66.3 occ:1.00 HZ3 A:LYS103 2.4 60.1 1.0 HG2 A:GLU87 2.9 43.4 1.0 HD1 A:PHE100 3.2 36.4 1.0 HD3 A:LYS103 3.3 43.5 1.0 NZ A:LYS103 3.3 50.0 1.0 O B:HOH408 3.3 37.0 1.0 HD2 A:TYR99 3.3 49.5 1.0 HZ2 A:LYS103 3.4 60.1 1.0 HA A:PHE100 3.5 34.1 1.0 HE2 A:TYR99 3.7 48.4 1.0 HZ1 A:LYS103 3.8 60.1 1.0 CG A:GLU87 3.8 36.1 1.0 HZ1 B:LYS103 3.9 49.0 1.0 CD2 A:TYR99 3.9 41.2 1.0 CD A:LYS103 4.0 36.2 1.0 CE A:LYS103 4.1 43.0 1.0 HZ3 B:LYS103 4.1 49.0 1.0 HB2 A:PHE100 4.1 27.7 1.0 HB2 A:GLU87 4.1 44.6 1.0 CE2 A:TYR99 4.1 40.3 1.0 CD1 A:PHE100 4.1 30.2 1.0 HE2 A:LYS103 4.2 51.7 1.0 HD2 A:LYS103 4.2 43.5 1.0 HG3 A:GLU87 4.3 43.4 1.0 CA A:PHE100 4.3 28.3 1.0 NZ B:LYS103 4.4 40.7 1.0 HB3 A:GLU87 4.4 44.6 1.0 CB A:GLU87 4.4 37.1 1.0 OE1 A:GLU87 4.5 34.9 1.0 C21 B:6I2305 4.6 65.0 1.0 HZ2 B:LYS103 4.6 49.0 1.0 CB A:PHE100 4.6 23.0 1.0 N A:PHE100 4.6 28.0 1.0 CD A:GLU87 4.7 38.4 1.0 HB2 A:LYS103 4.7 33.9 1.0 O A:HOH413 4.8 31.2 1.0 H A:PHE100 4.8 33.7 1.0 CG A:PHE100 4.9 29.0 1.0 HB3 A:TYR99 4.9 39.2 1.0 HE3 A:LYS103 4.9 51.7 1.0 HE1 A:PHE100 5.0 40.0 1.0

Iodine binding site 4 out of 5 in the Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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:I306 b:45.1 occ:1.00 H B:GLY70 2.7 48.7 1.0 HB3 B:HIS67 3.3 56.1 1.0 HB2 B:HIS67 3.5 56.1 1.0 HA2 B:GLY70 3.5 49.7 1.0 N B:GLY70 3.5 41.0 1.0 H B:GLU69 3.7 45.5 1.0 HA B:LEU68 3.7 48.1 1.0 CB B:HIS67 3.9 46.7 1.0 N B:GLU69 4.0 38.4 1.0 CA B:GLY70 4.0 41.8 1.0 C B:LEU68 4.1 35.8 1.0 C B:HIS67 4.2 34.8 1.0 CA B:LEU68 4.2 40.0 1.0 N B:LEU68 4.2 39.9 1.0 H B:LYS71 4.3 44.3 1.0 O B:HIS67 4.4 40.1 1.0 H B:LEU68 4.6 48.0 1.0 C B:GLU69 4.6 40.4 1.0 CA B:HIS67 4.7 35.0 1.0 O B:LEU68 4.8 34.8 1.0 CA B:GLU69 4.8 39.9 1.0 HA3 B:GLY70 4.8 49.7 1.0 N B:LYS71 4.8 36.8 1.0 C B:GLY70 4.8 41.7 1.0 HA B:GLU69 4.9 47.4 1.0 CG B:HIS67 5.0 47.3 1.0

Iodine binding site 5 out of 5 in the Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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 5 of Hiv Integrase Core Domain in Complex with 2-{2-[2-(3-{[4-(2-{[(3-{2- [3-(Carboxymethyl)-5-Methyl-1-Benzofuran-2-Yl]Ethynyl}Phenyl) Methyl]Amino}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:I307 b:62.5 occ:1.00 HG3 B:LYS173 2.6 75.2 1.0 H B:LYS173 2.8 47.0 1.0 HB3 B:HIS171 3.1 58.0 1.0 HB3 B:LEU172 3.2 43.2 1.0 HZ2 B:LYS173 3.2 108.9 1.0 O B:HOH420 3.4 44.6 1.0 H B:LEU172 3.4 47.0 1.0 CG B:LYS173 3.5 62.6 1.0 N B:LYS173 3.6 39.1 1.0 HD3 B:LYS71 3.7 53.5 1.0 HZ3 B:LYS71 3.8 59.8 1.0 HE2 B:LYS71 3.8 57.3 1.0 N B:LEU172 3.8 39.1 1.0 HZ3 B:LYS173 3.9 108.9 1.0 NZ B:LYS173 4.0 90.7 1.0 HB2 B:LYS173 4.0 49.7 1.0 HG13 B:VAL88 4.0 50.0 1.0 HG2 B:LYS173 4.0 75.2 1.0 CB B:HIS171 4.0 48.2 1.0 CB B:LEU172 4.1 35.9 1.0 HD2 B:LYS173 4.1 98.2 1.0 HD2 B:HIS171 4.1 69.6 1.0 CB B:LYS173 4.1 41.4 1.0 HG21 B:VAL88 4.2 39.9 1.0 CD B:LYS173 4.3 81.7 1.0 CA B:LEU172 4.3 36.7 1.0 CE B:LYS71 4.4 47.7 1.0 HA B:HIS171 4.4 54.7 1.0 CA B:LYS173 4.4 37.7 1.0 NZ B:LYS71 4.4 49.8 1.0 CD B:LYS71 4.4 44.5 1.0 C B:LEU172 4.5 28.6 1.0 HB2 B:LEU172 4.5 43.2 1.0 C B:HIS171 4.5 41.3 1.0 HB2 B:HIS171 4.5 58.0 1.0 CA B:HIS171 4.6 45.5 1.0 HZ1 B:LYS173 4.6 108.9 1.0 CE B:LYS173 4.7 102.2 1.0 HA B:LYS173 4.7 45.4 1.0 HZ1 B:LYS71 4.7 59.8 1.0 CD2 B:HIS171 4.8 57.9 1.0 O B:HOH425 4.8 43.3 1.0 HD23 B:LEU172 4.8 38.6 1.0 CG B:HIS171 4.8 59.1 1.0 HG2 B:LYS71 4.8 52.2 1.0 HB B:VAL88 4.9 49.4 1.0 CG1 B:VAL88 4.9 41.5 1.0

M.A.Gorman, M.W.Parker. Hiv Integrase-Ledgf Interaction Screening By Fragment Linking Using Off-Rate Screening To Be Published.