Iodine in PDB 6vqs: Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid

The structure of Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid, PDB code: 6vqs 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)	38.40 / 2.38
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	46.158, 46.158, 138.373, 90, 90, 90
R / Rfree (%)	20.9 / 26.9

The structure of Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Iodine atom in the Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid (pdb code 6vqs). 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) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid, PDB code: 6vqs:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-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) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:116.8 occ:0.97 HG21 A:VAL79 3.3 55.5 1.0 HG11 A:VAL79 3.6 58.2 1.0 ND1 A:HIS114 3.7 49.5 1.0 CE1 A:HIS114 3.7 43.2 1.0 HG21 A:ILE60 3.9 43.6 1.0 CG A:HIS114 3.9 44.0 1.0 NE2 A:HIS114 3.9 49.1 1.0 HE1 A:HIS114 4.0 51.7 1.0 HG22 A:ILE60 4.0 43.6 1.0 CD2 A:HIS114 4.0 43.5 1.0 HB2 A:HIS114 4.3 46.4 1.0 HE2 A:HIS114 4.3 58.8 1.0 CG2 A:VAL79 4.3 46.4 1.0 HG3 A:GLN62 4.3 53.8 1.0 CG2 A:ILE60 4.3 36.5 1.0 OE1 A:GLN62 4.4 69.8 1.0 HD2 A:HIS114 4.5 52.0 1.0 HG23 A:ILE60 4.5 43.6 1.0 CG1 A:VAL79 4.5 48.6 1.0 CB A:HIS114 4.6 38.8 1.0 HG22 A:VAL79 4.7 55.5 1.0 HB3 A:HIS114 4.7 46.4 1.0 HG23 A:VAL79 4.8 55.5 1.0 HG13 A:VAL79 4.9 58.2 1.0 CB A:VAL79 4.9 52.1 1.0

Iodine binding site 2 out of 4 in the Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-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) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:46.9 occ:0.74 H A:GLY70 2.8 63.0 1.0 HA2 A:GLY70 3.0 45.2 1.0 HB3 A:HIS67 3.0 59.0 1.0 N A:GLY70 3.5 52.6 1.0 CA A:GLY70 3.7 37.8 1.0 HA A:LEU68 3.8 56.5 1.0 H A:LEU68 3.8 57.9 1.0 N A:LEU68 3.8 48.4 1.0 CB A:HIS67 3.9 49.3 1.0 HB2 A:HIS67 3.9 59.0 1.0 C A:HIS67 4.1 41.5 1.0 CA A:LEU68 4.2 47.2 1.0 C A:LEU68 4.3 46.6 1.0 HA3 A:GLY70 4.4 45.2 1.0 N A:GLU69 4.4 56.3 1.0 H A:GLU69 4.5 67.4 1.0 CA A:HIS67 4.6 52.8 1.0 H A:LYS71 4.6 65.2 1.0 O A:HIS67 4.6 42.6 1.0 C A:GLY70 4.7 52.9 1.0 C A:GLU69 4.8 53.0 1.0 O A:LEU68 4.9 49.0 1.0 N A:LYS71 4.9 54.4 1.0 HA A:HIS67 4.9 63.2 1.0 CG A:HIS67 4.9 68.4 1.0

Iodine binding site 3 out of 4 in the Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-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) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:74.9 occ:0.87 H A:LYS173 2.8 42.4 1.0 HZ3 A:LYS71 2.8 98.2 1.0 HB3 A:LYS173 3.1 54.7 1.0 HE2 A:LYS71 3.2 71.0 1.0 HD2 A:LYS173 3.2 73.2 1.0 HB3 A:LEU172 3.2 57.4 1.0 HB3 A:HIS171 3.4 59.9 1.0 HD3 A:LYS71 3.5 79.0 1.0 NZ A:LYS71 3.5 82.0 1.0 H A:LEU172 3.5 64.7 1.0 N A:LYS173 3.6 35.5 1.0 HG2 A:LYS173 3.7 50.8 1.0 HZ1 A:LYS71 3.7 98.2 1.0 CE A:LYS71 3.7 59.3 1.0 HG11 A:VAL88 3.8 56.8 1.0 CB A:LYS173 3.9 45.8 1.0 N A:LEU172 3.9 54.0 1.0 CD A:LYS173 4.0 61.2 1.0 CD A:LYS71 4.0 65.9 1.0 CG A:LYS173 4.0 42.5 1.0 CB A:LEU172 4.1 48.0 1.0 HG12 A:VAL88 4.2 56.8 1.0 HD2 A:LYS71 4.3 79.0 1.0 HZ2 A:LYS71 4.3 98.2 1.0 CA A:LYS173 4.3 51.1 1.0 CB A:HIS171 4.3 50.1 1.0 HD2 A:HIS171 4.4 85.9 1.0 CA A:LEU172 4.4 53.8 1.0 CG1 A:VAL88 4.4 47.4 1.0 HD23 A:LEU172 4.4 57.6 1.0 HD3 A:LYS173 4.4 73.2 1.0 C A:LEU172 4.4 40.5 1.0 HB A:VAL88 4.5 57.3 1.0 HA A:HIS171 4.5 69.0 1.0 HE3 A:LYS71 4.6 71.0 1.0 HA A:LYS173 4.6 61.1 1.0 C A:HIS171 4.6 43.6 1.0 HB2 A:LEU172 4.6 57.4 1.0 HB2 A:LYS173 4.7 54.7 1.0 CA A:HIS171 4.7 57.6 1.0 HG21 A:VAL88 4.8 52.4 1.0 HB2 A:HIS171 4.9 59.9 1.0 CB A:VAL88 4.9 47.9 1.0 HE3 A:LYS173 5.0 67.9 1.0 HG3 A:LYS173 5.0 50.8 1.0 CD2 A:HIS171 5.0 71.8 1.0

Iodine binding site 4 out of 4 in the Hiv Integrase Core Domain (in) in Complex with [5-(3-Fluorophenyl)-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) in Complex with [5-(3-Fluorophenyl)-1- Benzofuran-3-Yl]Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:80.2 occ:1.00 HD1 A:PHE121 2.9 62.1 1.0 HE21 A:GLN137 2.9 58.0 1.0 HB3 A:GLN137 3.2 44.4 1.0 CD1 A:PHE121 3.7 51.9 1.0 HE1 A:PHE121 3.8 60.9 1.0 NE2 A:GLN137 3.8 48.5 1.0 CB A:GLN137 4.0 37.1 1.0 HA A:PHE121 4.1 74.0 1.0 HB2 A:GLN137 4.1 44.4 1.0 CE1 A:PHE121 4.1 50.9 1.0 HE22 A:GLN137 4.2 58.0 1.0 HG2 A:GLN137 4.3 72.3 1.0 HB2 A:LYS127 4.5 63.1 1.0 CG A:GLN137 4.6 60.4 1.0 CD A:GLN137 4.7 65.1 1.0 HB3 A:PHE121 4.7 50.7 1.0 HA A:LYS127 4.7 52.0 1.0 CG A:PHE121 4.8 40.2 1.0 O A:GLN137 4.8 61.6 1.0 H A:GLN137 4.9 46.6 1.0 CA A:PHE121 5.0 61.8 1.0

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