Fluorine in PDB 7ue1: Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142

The structure of Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142, PDB code: 7ue1 was solved by M.Aoki, H.Aoki-Ogata, H.Bulut, H.Hayashi, D.Davis, K.Hasegawa, R.Yarchoan, A.K.Ghosh, A.K.Pau, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.49 / 3.00
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	111.368, 111.368, 137.288, 90, 90, 90
R / Rfree (%)	22.3 / 31.7

The binding sites of Fluorine atom in the Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142 (pdb code 7ue1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142, PDB code: 7ue1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:105.6 occ:1.00 F1 B:7OA301 0.0 105.6 1.0 C33 B:7OA301 1.4 99.2 1.0 HD1 B:TYR99 2.3 105.8 1.0 C06 B:7OA301 2.4 101.4 1.0 C35 B:7OA301 2.4 95.3 1.0 HB2 B:TYR99 2.5 80.2 1.0 H1 B:7OA301 2.6 122.0 1.0 H25 B:7OA301 2.6 114.6 1.0 HG22 A:THR174 2.7 101.1 1.0 HG23 A:THR174 2.9 101.1 1.0 HG21 A:THR174 2.9 101.1 1.0 CG2 A:THR174 3.0 84.0 1.0 CD1 B:TYR99 3.3 88.0 1.0 CB B:TYR99 3.4 66.6 1.0 HA B:TYR99 3.5 81.0 1.0 C07 B:7OA301 3.6 95.6 1.0 C34 B:7OA301 3.6 96.2 1.0 O B:GLN95 3.7 104.8 1.0 H B:TYR99 3.8 98.8 1.0 CG B:TYR99 3.8 78.1 1.0 HB3 B:GLN95 3.8 181.5 1.0 CA B:TYR99 3.8 67.3 1.0 N B:TYR99 4.0 82.1 1.0 C08 B:7OA301 4.1 94.3 1.0 HB3 B:ALA98 4.2 107.2 1.0 HB3 B:TYR99 4.2 80.2 1.0 CE1 B:TYR99 4.4 99.5 1.0 C B:GLN95 4.5 115.0 1.0 CB A:THR174 4.5 90.5 1.0 HA B:GLN95 4.5 154.5 1.0 HE1 B:TYR99 4.5 119.6 1.0 HZ1 A:LYS173 4.6 124.6 1.0 HE2 A:LYS173 4.6 123.0 1.0 CB B:GLN95 4.8 151.0 1.0 F2 B:7OA301 4.8 98.7 1.0 CA B:GLN95 4.8 128.6 1.0 H24 B:7OA301 4.8 125.8 1.0 OE1 B:GLN95 4.8 119.7 1.0 HE3 A:LYS173 4.9 123.0 1.0 HA A:THR174 4.9 113.8 1.0 C32 B:7OA301 4.9 104.7 1.0 HB A:THR174 4.9 108.9 1.0 HD23 B:LEU102 4.9 92.5 1.0 C B:ALA98 4.9 89.9 1.0

Fluorine binding site 2 out of 2 in the Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Integrase Catalytic Core Domain Mutant (Kgd) in Complex with Inhibitor Grl-142 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:98.7 occ:1.00 F2 B:7OA301 0.0 98.7 1.0 C34 B:7OA301 1.4 96.2 1.0 C35 B:7OA301 2.4 95.3 1.0 C08 B:7OA301 2.4 94.3 1.0 HB2 B:ALA129 2.6 102.2 1.0 H25 B:7OA301 2.6 114.6 1.0 H2 B:7OA301 2.6 113.5 1.0 HB1 B:ALA98 2.7 107.2 1.0 HB1 B:ALA129 2.9 102.2 1.0 HB2 B:LEU102 3.0 90.8 1.0 HD22 B:LEU102 3.2 92.5 1.0 CB B:ALA129 3.2 84.9 1.0 O1 B:7OA301 3.2 85.1 1.0 HB3 B:ALA98 3.4 107.2 1.0 CB B:ALA98 3.5 89.2 1.0 C33 B:7OA301 3.6 99.2 1.0 C07 B:7OA301 3.6 95.6 1.0 HA B:ALA129 3.7 90.7 1.0 O B:ALA98 3.7 86.7 1.0 C B:ALA98 3.9 89.9 1.0 CA B:ALA129 4.0 75.4 1.0 HD13 B:LEU102 4.0 95.0 1.0 CD2 B:LEU102 4.1 76.9 1.0 CB B:LEU102 4.1 75.5 1.0 HB3 B:ALA129 4.1 102.2 1.0 C06 B:7OA301 4.1 101.4 1.0 CA B:ALA98 4.2 92.1 1.0 HD23 B:LEU102 4.2 92.5 1.0 HA B:TYR99 4.2 81.0 1.0 O B:ALA125 4.3 80.0 1.0 H B:ALA129 4.3 93.5 1.0 C7 B:7OA301 4.4 83.7 1.0 N B:TYR99 4.4 82.1 1.0 HB2 B:ALA98 4.4 107.2 1.0 HB3 B:LEU102 4.4 90.8 1.0 H33 B:7OA301 4.4 100.7 1.0 HA B:ALA98 4.5 110.8 1.0 N B:ALA129 4.5 77.7 1.0 CG B:LEU102 4.5 78.6 1.0 HB1 B:ALA125 4.5 108.0 1.0 O2 B:7OA301 4.5 76.7 1.0 H19 B:7OA301 4.6 117.3 1.0 C8 B:7OA301 4.6 95.8 1.0 H35 B:7OA301 4.6 115.2 1.0 H B:LEU102 4.6 93.1 1.0 HG22 A:THR174 4.6 101.1 1.0 CD1 B:LEU102 4.7 78.9 1.0 F1 B:7OA301 4.8 105.6 1.0 HG21 A:THR174 4.8 101.1 1.0 CA B:TYR99 4.9 67.3 1.0 H36 B:7OA301 4.9 115.2 1.0 H B:TYR99 4.9 98.8 1.0 HD21 B:LEU102 4.9 92.5 1.0 C32 B:7OA301 4.9 104.7 1.0 O23 B:7OA301 5.0 84.0 1.0 HB3 B:ALA128 5.0 83.1 1.0

H.Bulut, H.Hayashi, K.Hasegawa, K.Murayama, M.Aoki, H.Mitsuya. Hiv-1-Nls-Targeting Grl-142 Exerts Potent Activity Against Insti-Resistant Hiv-1 To Be Published.