Fluorine in PDB 7lpx: Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270

All present enzymatic activity of Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270:
2.7.7.49;

The structure of Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270, PDB code: 7lpx was solved by N.Losada, F.X.Ruiz, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.31 / 2.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	161.597, 73.065, 107.397, 90, 100.12, 90
R / Rfree (%)	21.5 / 25

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270 (pdb code 7lpx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270, PDB code: 7lpx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:141.4 occ:1.00 F1 A:YB7603 0.0 141.4 1.0 C5' A:YB7603 1.4 133.0 1.0 F3 A:YB7603 2.2 132.2 1.0 F2 A:YB7603 2.2 133.3 1.0 C4' A:YB7603 2.4 130.9 1.0 C3' A:YB7603 2.7 131.4 1.0 CD2 A:TYR188 3.5 84.1 1.0 CG A:TYR188 3.5 86.5 1.0 CD2 A:LEU100 3.5 88.1 1.0 C18 A:YB7603 3.6 132.0 1.0 CB A:TYR188 3.7 91.5 1.0 CD2 A:TYR181 3.9 81.5 1.0 C2' A:YB7603 4.1 134.3 1.0 CE2 A:TYR188 4.1 88.3 1.0 CD1 A:TYR188 4.1 89.3 1.0 CB A:TYR181 4.1 86.8 1.0 CG A:TYR181 4.5 83.3 1.0 CZ A:TYR188 4.6 91.9 1.0 CE1 A:TYR188 4.6 93.4 1.0 N9 A:YB7603 4.7 135.7 1.0 CG A:LEU100 4.8 89.0 1.0 CD1 A:LEU100 4.8 92.0 1.0 CB A:PRO95 4.8 74.4 1.0 C1' A:YB7603 4.9 138.2 1.0 CE2 A:TYR181 4.9 81.4 1.0 CG A:PRO95 5.0 75.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:133.3 occ:1.00 F2 A:YB7603 0.0 133.3 1.0 C5' A:YB7603 1.4 133.0 1.0 F3 A:YB7603 2.2 132.2 1.0 F1 A:YB7603 2.2 141.4 1.0 C4' A:YB7603 2.4 130.9 1.0 C18 A:YB7603 3.1 132.0 1.0 CG A:PRO95 3.1 75.0 1.0 C3' A:YB7603 3.3 131.4 1.0 CB A:PRO95 3.4 74.4 1.0 CH2 A:TRP229 3.5 82.3 1.0 CZ2 A:TRP229 3.7 80.9 1.0 CB A:TYR183 4.0 128.6 1.0 CD A:PRO95 4.0 84.1 1.0 N9 A:YB7603 4.3 135.7 1.0 CZ3 A:TRP229 4.4 89.0 1.0 CD2 A:TYR183 4.4 134.1 1.0 CG A:TYR183 4.4 130.6 1.0 C2' A:YB7603 4.4 134.3 1.0 CE2 A:TRP229 4.7 88.0 1.0 CD2 A:LEU100 4.7 88.1 1.0 CA A:PRO95 4.7 78.5 1.0 C1' A:YB7603 4.9 138.2 1.0 N A:PRO95 4.9 86.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hiv-1 Rt in Complex with Nbd-14270 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:132.2 occ:1.00 F3 A:YB7603 0.0 132.2 1.0 C5' A:YB7603 1.4 133.0 1.0 F2 A:YB7603 2.2 133.3 1.0 F1 A:YB7603 2.2 141.4 1.0 C4' A:YB7603 2.4 130.9 1.0 C18 A:YB7603 2.8 132.0 1.0 CB A:TYR181 3.3 86.8 1.0 C3' A:YB7603 3.5 131.4 1.0 CB A:TYR188 3.6 91.5 1.0 CB A:TYR183 3.8 128.6 1.0 C A:TYR181 4.1 92.5 1.0 N9 A:YB7603 4.1 135.7 1.0 O A:TYR181 4.2 95.4 1.0 N A:TYR183 4.2 121.2 1.0 CG A:TYR188 4.3 86.5 1.0 CA A:TYR181 4.3 91.1 1.0 N A:GLN182 4.4 95.2 1.0 CG A:TYR181 4.4 83.3 1.0 CD2 A:TYR181 4.5 81.5 1.0 CG A:PRO95 4.6 75.0 1.0 C A:GLN182 4.6 107.8 1.0 CA A:TYR183 4.6 123.6 1.0 C2' A:YB7603 4.7 134.3 1.0 CD2 A:TYR188 4.7 84.1 1.0 N A:TYR188 4.8 96.5 1.0 O B:GLU138 4.8 98.5 1.0 CA A:GLN182 4.8 98.3 1.0 CG A:TYR183 4.9 130.6 1.0 CA A:TYR188 4.9 95.1 1.0 C1' A:YB7603 4.9 138.2 1.0 CD1 A:TYR188 5.0 89.3 1.0

N.Losada, F.X.Ruiz, F.Curreli, K.Gruber, A.Pilch, K.Das, A.K.Debnath, E.Arnold. Hiv-1 GP120 Antagonists Also Inhibit Hiv-1 Reverse Transcriptase By Bridging the Nnrti and Nrti Sites. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34735153
DOI: 10.1021/ACS.JMEDCHEM.1C01104