Fluorine in PDB 6um8: Hiv Integrase in Complex with Compound-14

The structure of Hiv Integrase in Complex with Compound-14, PDB code: 6um8 was solved by J.A.Khan, K.Kish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	116.41 / 2.33
Space group	P 43 3 2
Cell size a, b, c (Å), α, β, γ (°)	164.626, 164.626, 164.626, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22

The binding sites of Fluorine atom in the Hiv Integrase in Complex with Compound-14 (pdb code 6um8). 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 Integrase in Complex with Compound-14, PDB code: 6um8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hiv Integrase in Complex with Compound-14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv Integrase in Complex with Compound-14 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:57.6 occ:1.00 F1 A:QCG305 0.0 57.6 1.0 C10 A:QCG305 1.3 65.1 1.0 C11 A:QCG305 2.3 64.8 1.0 C9 A:QCG305 2.3 73.6 1.0 H5 A:QCG305 2.6 73.8 0.0 O4 A:QCG305 2.6 64.4 1.0 CB B:ALA129 3.1 46.5 1.0 H14 A:QCG305 3.4 74.0 0.0 C12 A:QCG305 3.6 67.8 1.0 C5 A:QCG305 3.6 68.6 1.0 CB B:ALA98 3.6 40.5 1.0 H13 A:QCG305 3.8 74.0 0.0 O B:ALA98 3.9 48.4 1.0 C B:ALA98 4.0 47.7 1.0 C28 A:QCG305 4.0 73.9 1.0 CA B:ALA129 4.0 45.1 1.0 C13 A:QCG305 4.1 68.7 1.0 C23 A:QCG305 4.1 74.0 1.0 CD2 B:LEU102 4.2 47.2 1.0 CA B:ALA98 4.3 40.8 1.0 H27 A:QCG305 4.3 74.0 0.0 H20 A:QCG305 4.4 74.0 0.0 CB B:LEU102 4.4 44.3 1.0 H28 A:QCG305 4.4 74.0 0.0 N B:TYR99 4.5 44.9 1.0 H1 A:QCG305 4.6 74.8 0.0 H15 A:QCG305 4.7 74.0 0.0 O B:THR125 4.7 44.7 1.0 CG B:LEU102 4.8 49.3 1.0 C4 A:QCG305 4.8 66.0 1.0 N B:ALA129 4.8 45.2 1.0 C26 A:QCG305 4.8 73.9 1.0 C29 A:QCG305 4.9 74.0 1.0 H29 A:QCG305 5.0 74.0 0.0

Fluorine binding site 2 out of 2 in the Hiv Integrase in Complex with Compound-14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv Integrase in Complex with Compound-14 within 5.0Å range: probe atom residue distance (Å) B Occ B:F303 b:53.9 occ:1.00 F1 B:QCG303 0.0 53.9 1.0 C10 B:QCG303 1.3 58.2 1.0 C11 B:QCG303 2.3 56.9 1.0 C9 B:QCG303 2.3 67.4 1.0 H5 B:QCG303 2.6 67.7 0.0 O4 B:QCG303 2.6 58.2 1.0 CB A:ALA129 3.1 45.5 1.0 H16 B:QCG303 3.3 68.0 0.0 C12 B:QCG303 3.6 59.5 1.0 C5 B:QCG303 3.6 60.3 1.0 CB A:ALA98 3.6 42.3 1.0 O A:ALA98 3.8 45.8 1.0 H18 B:QCG303 3.9 68.0 0.0 C A:ALA98 4.0 46.0 1.0 C28 B:QCG303 4.0 67.8 1.0 C13 B:QCG303 4.1 60.7 1.0 C24 B:QCG303 4.1 68.0 1.0 CA A:ALA129 4.1 44.2 1.0 CD2 A:LEU102 4.1 49.6 1.0 H14 B:QCG303 4.2 68.0 0.0 CA A:ALA98 4.3 42.3 1.0 H27 B:QCG303 4.3 67.9 0.0 CB A:LEU102 4.3 45.2 1.0 H28 B:QCG303 4.4 67.9 0.0 N A:TYR99 4.5 43.4 1.0 H1 B:QCG303 4.6 67.8 0.0 H17 B:QCG303 4.6 68.0 0.0 O A:THR125 4.7 46.7 1.0 CG A:LEU102 4.7 49.5 1.0 C4 B:QCG303 4.8 57.2 1.0 C26 B:QCG303 4.8 67.9 1.0 N A:ALA129 4.8 43.4 1.0 C29 B:QCG303 4.9 68.0 1.0

G.Li, N.A.Meanwell, M.R.Krystal, D.R.Langley, B.N.Naidu, P.Sivaprakasam, H.Lewis, K.Kish, J.A.Khan, A.Ng, G.L.Trainor, C.Cianci, I.B.Dicker, M.A.Walker, Z.Lin, T.Protack, L.Discotto, S.Jenkins, S.W.Gerritz, A.Pendri. Discovery and Optimization of Novel Pyrazolopyrimidines As Potent and Orally Bioavailable Allosteric Hiv-1 Integrase Inhibitors. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32081010
DOI: 10.1021/ACS.JMEDCHEM.9B01681