Fluorine in PDB 6ncj: Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors

The structure of Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors, PDB code: 6ncj was solved by R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.57 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	72.290, 72.290, 64.790, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 24

The binding sites of Fluorine atom in the Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors (pdb code 6ncj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors, PDB code: 6ncj:

Fluorine binding site 1 out of 1 in the Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hiv-1 Integrase with Potent 5,6,7,8-Tetrahydro-1,6- Naphthyridine Derivatives Allosteric Site Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:23.9 occ:1.00 F12 A:KJJ305 0.0 23.9 1.0 C5 A:KJJ305 1.3 25.8 1.0 C4 A:KJJ305 2.3 25.2 1.0 C6 A:KJJ305 2.4 25.0 1.0 O11 A:KJJ305 2.7 24.5 1.0 CB A:ALA129 3.1 16.2 1.0 CA A:ALA129 3.3 16.1 1.0 N A:ALA129 3.3 18.1 1.0 CD1 A:LEU102 3.3 14.6 0.4 O A:THR125 3.5 20.8 1.0 C3 A:KJJ305 3.6 25.4 1.0 C7 A:KJJ305 3.7 25.4 1.0 CG A:LEU102 3.7 15.5 0.4 CB A:ALA98 3.8 16.4 1.0 C A:ALA128 4.1 21.2 1.0 CD2 A:LEU102 4.1 19.1 0.4 C10 A:KJJ305 4.2 23.5 1.0 C2 A:KJJ305 4.2 25.7 1.0 C25 A:KJJ305 4.2 20.6 1.0 O A:ALA98 4.2 16.7 1.0 C A:ALA98 4.4 18.1 1.0 CB A:ALA128 4.4 18.5 1.0 CA A:ALA98 4.5 16.2 1.0 C A:THR125 4.6 23.4 1.0 O A:ALA128 4.6 20.4 1.0 CD2 A:LEU102 4.6 18.9 0.6 C A:ALA129 4.8 17.4 1.0 C13 A:KJJ305 4.8 26.4 1.0 CA A:ALA128 4.8 18.5 1.0 C8 A:KJJ305 4.9 24.8 1.0 CB A:LEU102 5.0 14.2 0.6

K.M.Peese, C.W.Allard, T.Connolly, B.L.Johnson, C.Li, M.Patel, M.E.Sorensen, M.A.Walker, N.A.Meanwell, B.Mcauliffe, B.Minassian, M.Krystal, D.D.Parker, H.A.Lewis, K.Kish, P.Zhang, R.T.Nolte, J.Simmermacher, S.Jenkins, C.Cianci, B.N.Naidu. 5,6,7,8-Tetrahydro-1,6-Naphthyridine Derivatives As Potent Hiv-1-Integrase-Allosteric-Site Inhibitors. J. Med. Chem. V. 62 1348 2019.
ISSN: ISSN 1520-4804
PubMed: 30609350
DOI: 10.1021/ACS.JMEDCHEM.8B01473