Iodine in PDB 7lqp: Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening

The structure of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening, PDB code: 7lqp 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)	38.52 / 2.07
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	46.421, 46.421, 137.999, 90, 90, 90
R / Rfree (%)	17.9 / 23.9

The binding sites of Iodine atom in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening (pdb code 7lqp). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening, PDB code: 7lqp:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:50.1 occ:0.90 CE A:LYS71 3.3 34.5 1.0 O A:HOH408 3.3 27.1 1.0 NZ A:LYS71 3.4 38.4 1.0 CD A:LYS71 3.6 30.4 1.0 N A:LYS173 4.0 20.9 1.0 CB A:LYS173 4.1 27.4 1.0 C33 B:YAV309 4.2 53.4 1.0 O A:HOH435 4.3 33.9 1.0 CG1 A:VAL88 4.4 27.6 1.0 O58 B:YAV309 4.4 58.8 1.0 CG2 A:VAL88 4.5 29.1 1.0 C32 B:YAV309 4.6 52.0 1.0 CA A:LYS173 4.6 20.9 1.0 CB A:LEU172 4.6 33.9 1.0 N A:LEU172 4.7 27.7 1.0 CG A:LYS173 4.8 36.3 1.0 CB A:VAL88 4.8 27.1 1.0 CB A:HIS171 4.8 25.4 1.0 CD A:LYS173 4.8 38.3 1.0 N34 B:YAV309 4.9 62.6 1.0 CG A:LYS71 4.9 26.7 1.0 C35 B:YAV309 5.0 65.5 1.0

Iodine binding site 2 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:27.4 occ:1.00 O A:HOH432 2.8 28.7 1.0 N A:GLY70 3.7 26.1 1.0 CB A:HIS67 3.9 35.7 1.0 CA A:GLY70 4.0 25.4 1.0 CA A:LEU68 4.0 31.8 1.0 N A:LEU68 4.1 34.0 1.0 C A:LEU68 4.2 21.1 1.0 C A:HIS67 4.2 30.1 1.0 N A:GLU69 4.4 26.6 1.0 O A:HIS67 4.5 29.1 1.0 O A:LEU68 4.6 29.2 1.0 CA A:HIS67 4.6 28.6 1.0 O A:HOH413 4.6 35.1 1.0 N A:LYS71 4.7 21.7 1.0 C A:GLY70 4.8 22.4 1.0 C A:GLU69 4.9 28.2 1.0 O A:LYS71 4.9 23.7 1.0 CG A:HIS67 5.0 35.0 1.0

Iodine binding site 3 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:37.3 occ:1.00 CA A:GLY189 3.1 64.4 1.0 N A:ARG187 3.4 35.2 1.0 N A:GLY189 3.8 67.2 1.0 O A:ARG187 4.0 41.7 1.0 O A:LYS188 4.0 59.6 1.0 CA A:LYS186 4.1 19.6 1.0 C A:LYS188 4.1 55.5 1.0 C A:GLY189 4.1 50.8 1.0 CA A:ARG187 4.2 40.7 1.0 C A:ARG187 4.2 37.2 1.0 C A:LYS186 4.2 29.8 1.0 O A:LYS185 4.3 22.1 1.0 CG A:LYS186 4.4 29.9 1.0 O A:GLY189 4.5 62.0 1.0 CB A:LYS186 4.8 24.2 1.0

Iodine binding site 4 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:37.6 occ:0.91 CE A:LYS103 3.6 39.5 1.0 O B:HOH407 3.6 35.2 1.0 CG A:GLU87 3.9 29.1 1.0 CD2 A:TYR99 4.0 32.0 1.0 CD A:LYS103 4.0 36.6 1.0 CD1 A:PHE100 4.2 23.1 1.0 CA A:PHE100 4.2 18.4 1.0 CE2 A:TYR99 4.3 33.9 1.0 CB A:GLU87 4.4 23.4 1.0 CB A:PHE100 4.5 22.9 1.0 N A:PHE100 4.6 18.3 1.0 OE1 A:GLU87 4.8 30.7 1.0 O A:HOH418 4.8 23.3 1.0 CG A:PHE100 4.8 19.3 1.0 NZ A:LYS103 4.8 36.8 1.0 CD A:GLU87 4.8 30.2 1.0

Iodine binding site 5 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ B:I301 b:49.0 occ:1.00 O B:HOH430 3.3 22.8 1.0 CB B:LEU172 3.7 31.9 1.0 N B:LYS173 3.8 24.2 1.0 N B:LEU172 3.8 27.5 1.0 CE B:LYS71 3.9 49.1 1.0 CB B:LYS173 4.1 28.9 1.0 CA B:LEU172 4.2 27.2 1.0 CE B:LYS173 4.3 55.4 1.0 C B:LEU172 4.4 21.9 1.0 CG B:LYS173 4.4 45.6 1.0 CA B:LYS173 4.5 29.3 1.0 CB B:HIS171 4.6 26.6 1.0 NZ B:LYS71 4.6 49.5 1.0 C B:HIS171 4.6 24.7 1.0 CG B:LEU172 4.7 32.5 1.0 CG B:LYS71 4.8 40.0 1.0 CD2 B:LEU172 4.8 41.7 1.0 CG1 B:VAL88 4.8 38.7 1.0 CA B:HIS171 4.9 24.5 1.0 CD B:LYS71 4.9 45.0 1.0

Iodine binding site 6 out of 6 in the Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:41.1 occ:0.93 NE2 B:HIS183 3.9 22.1 1.0 CE1 B:HIS183 4.0 22.6 1.0 CD B:LYS188 4.1 37.3 1.0 CA B:GLY82 4.3 19.8 1.0 CG B:LYS188 4.3 24.1 1.0 O B:GLY82 4.5 16.6 1.0 O B:SER81 4.6 22.0 1.0 CB B:LYS188 4.6 33.0 1.0 CE B:MET154 4.8 63.5 1.0 C B:GLY82 4.8 16.7 1.0

M.A.Gorman, M.W.Parker. Rapid Development of Potent Inhibitors of the Hiv Integrase-Ledgf Interaction By Fragment-Linking Using Off-Rate Screening To Be Published.