Fluorine in PDB 7u5z: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353, PDB code: 7u5z was solved by K.Hollander, Z.Carter, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.90 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.872, 73.538, 109.226, 90, 100.47, 90
R / Rfree (%)	23.3 / 28

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353 (pdb code 7u5z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353, PDB code: 7u5z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353


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 Reverse Transcriptase in Complex with JLJ353 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.8 occ:1.00 F1 A:LE8601 0.0 68.8 1.0 C1 A:LE8601 1.3 65.2 1.0 C2 A:LE8601 2.3 62.1 1.0 C17 A:LE8601 2.4 62.5 1.0 H7 A:LE8601 2.4 76.5 1.0 H2 A:LE8601 2.5 67.9 1.0 H10 A:LE8601 2.6 75.0 1.0 C3 A:LE8601 2.8 56.6 1.0 O1 A:LE8601 2.9 65.2 1.0 C4 A:LE8601 3.3 60.8 1.0 C13 A:LE8601 3.4 63.7 1.0 CB A:TYR188 3.4 70.2 1.0 CL1 A:LE8601 3.6 108.2 1.0 C14 A:LE8601 3.6 57.3 1.0 C16 A:LE8601 3.6 71.0 1.0 H1 A:LE8601 3.8 67.9 1.0 CD2 A:TYR188 3.9 69.5 1.0 CG A:TYR188 3.9 74.6 1.0 C12 A:LE8601 4.0 71.4 1.0 C15 A:LE8601 4.1 66.0 1.0 C6 A:LE8601 4.2 60.5 1.0 C7 A:LE8601 4.5 58.5 1.0 H9 A:LE8601 4.5 85.2 1.0 CB A:TYR181 4.6 61.9 1.0 C5 A:LE8601 4.7 54.6 1.0 CA A:TYR188 4.7 68.3 1.0 N2 A:LE8601 4.7 62.1 1.0 F2 A:LE8601 4.7 60.2 1.0 C A:TYR188 4.8 65.3 1.0 O A:TYR188 4.8 65.7 1.0 CG2 A:VAL179 4.9 52.1 1.0 CD1 A:TYR181 4.9 63.1 1.0 CE2 A:TYR188 4.9 72.8 1.0 CD1 A:TYR188 5.0 77.1 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with JLJ353


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 Reverse Transcriptase in Complex with JLJ353 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.2 occ:1.00 F2 A:LE8601 0.0 60.2 1.0 C14 A:LE8601 1.4 57.3 1.0 C15 A:LE8601 2.4 66.0 1.0 C2 A:LE8601 2.4 62.1 1.0 H1 A:LE8601 2.5 67.9 1.0 H8 A:LE8601 2.6 79.2 1.0 C3 A:LE8601 2.9 56.6 1.0 CG B:GLU138 3.4 49.5 1.0 CD2 A:TYR181 3.6 60.3 1.0 C4 A:LE8601 3.6 60.8 1.0 CD2 A:LEU100 3.6 53.6 1.0 CG A:PRO95 3.6 56.4 1.0 C16 A:LE8601 3.6 71.0 1.0 C1 A:LE8601 3.6 65.2 1.0 CG A:TYR181 3.8 62.6 1.0 H2 A:LE8601 3.8 67.9 1.0 CB B:GLU138 3.8 52.4 1.0 CB A:PRO95 3.9 62.4 1.0 CA B:GLU138 4.0 60.6 1.0 CE2 A:TYR181 4.0 60.5 1.0 C17 A:LE8601 4.1 62.5 1.0 C5 A:LE8601 4.2 54.6 1.0 CB A:TYR181 4.2 61.9 1.0 H3 A:LE8601 4.2 65.5 1.0 CD B:GLU138 4.2 55.5 1.0 O B:GLU138 4.4 63.8 1.0 CD1 A:TYR181 4.4 63.1 1.0 O1 A:LE8601 4.5 65.2 1.0 H9 A:LE8601 4.5 85.2 1.0 CZ A:TYR181 4.6 67.6 1.0 C B:GLU138 4.7 60.7 1.0 OE2 B:GLU138 4.7 54.0 1.0 CE1 A:TYR181 4.7 69.5 1.0 F1 A:LE8601 4.7 68.8 1.0 OE1 B:GLU138 4.9 54.2 1.0 CD A:PRO95 4.9 63.9 1.0 CG A:LEU100 4.9 55.2 1.0

Z.J.Carter, K.Hollander, K.A.Spasov, K.S.Anderson, W.L.Jorgensen. Design, Synthesis, and Biological Testing of Biphenylmethyloxazole Inhibitors Targeting Hiv-1 Reverse Transcriptase. Bioorg.Med.Chem.Lett. 29216 2023.
ISSN: ESSN 1464-3405
PubMed: 36871704
DOI: 10.1016/J.BMCL.2023.129216