Fluorine in PDB 7lry: Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion

All present enzymatic activity of Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion:
2.7.7.49; 2.7.7.7; 3.1.26.13;

The structure of Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion, PDB code: 7lry was solved by A.Hoang, F.X.Ruiz, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.27 / 2.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	90.256, 129.193, 131.32, 90, 100.86, 90
R / Rfree (%)	19 / 22.2

The structure of Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion (pdb code 7lry). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion, PDB code: 7lry:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion


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 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:F606 b:130.8 occ:1.00 FAJ A:1RY606 0.0 130.8 1.0 CAU A:1RY606 1.3 128.6 1.0 CAK A:1RY606 2.3 127.9 1.0 CAT A:1RY606 2.4 132.9 1.0 NAA A:1RY606 2.7 139.3 1.0 N7 E:DG33 3.2 141.1 1.0 NH1 A:ARG72 3.3 142.6 1.0 C5 E:DG33 3.4 132.5 1.0 NAY A:1RY606 3.6 136.1 1.0 C8 E:DG33 3.6 135.0 1.0 NAN A:1RY606 3.6 136.2 1.0 CZ A:ARG72 3.9 151.0 1.0 C6 E:DG33 3.9 131.4 1.0 C4 E:DG33 4.0 131.1 1.0 NH2 A:ARG72 4.0 155.5 1.0 CAV A:1RY606 4.1 137.7 1.0 N9 E:DG33 4.1 135.9 1.0 O6 E:DG33 4.1 128.0 1.0 N1 E:DG33 4.7 137.4 1.0 CAX A:1RY606 4.8 138.2 1.0 NE A:ARG72 4.9 154.9 1.0 N3 E:DG33 4.9 130.4 1.0 C2' E:DG33 4.9 125.7 1.0

Fluorine binding site 2 out of 2 in the Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hiv-1 Reverse Transcriptase in Complex with Dna, (-)Ftc- Tp, and Ca(2+) Ion within 5.0Å range: probe atom residue distance (Å) B Occ C:F604 b:151.6 occ:1.00 FAJ C:1RY604 0.0 151.6 1.0 CAU C:1RY604 1.3 147.7 1.0 CAK C:1RY604 2.3 150.5 1.0 CAT C:1RY604 2.4 144.7 1.0 NAA C:1RY604 2.8 142.3 1.0 NH1 C:ARG72 2.8 158.6 1.0 N7 F:DG33 3.6 157.2 1.0 NAY C:1RY604 3.6 147.2 1.0 NAN C:1RY604 3.6 142.9 1.0 CZ C:ARG72 3.6 159.8 1.0 C5 F:DG33 3.7 158.4 1.0 NH2 C:ARG72 3.7 159.0 1.0 C6 F:DG33 4.0 160.2 1.0 C8 F:DG33 4.1 156.3 1.0 CAV C:1RY604 4.1 147.7 1.0 O6 F:DG33 4.1 161.2 1.0 C4 F:DG33 4.3 158.3 1.0 N9 F:DG33 4.5 157.0 1.0 NE C:ARG72 4.8 171.4 1.0 N1 F:DG33 4.8 161.3 1.0 CAX C:1RY604 4.8 155.4 1.0 OAP C:1RY604 4.9 179.3 1.0

F.X.Ruiz, A.Hoang, C.R.Dilmore, J.J.Destefano, E.Arnold. Structural Basis of Hiv Inhibition By L-Nucleosides: Opportunities For Drug Development and Repurposing. Drug Discov Today V. 27 1832 2022.
ISSN: ESSN 1878-5832
PubMed: 35218925
DOI: 10.1016/J.DRUDIS.2022.02.016