Fluorine in PDB 7so4: Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor, PDB code: 7so4 was solved by N.Bertoletti, K.S.Anderson, J.A.Cisneros Trigo, W.L.Jorgensen, K.M.Frey, A.H.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.02 / 2.95
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.3, 73.842, 107.063, 90, 100.11, 90
R / Rfree (%) 22.9 / 27.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor (pdb code 7so4). 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 Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor, PDB code: 7so4:

Fluorine binding site 1 out of 1 in 7so4

Go back to Fluorine Binding Sites List in 7so4
Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor


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 Y181C Mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)Phenoxy)-7-Fluoro-2-Naphthonitrile (JLJ635), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:82.8
occ:1.00
 F A:M9A601 0.0 82.8 1.0
C19 A:M9A601 1.3 75.1 1.0
C18 A:M9A601 2.4 80.9 1.0
C20 A:M9A601 2.4 81.9 1.0
CB A:PRO95 3.3 55.6 1.0
CD2 A:LEU100 3.4 69.8 1.0
C5 A:M9A601 3.6 79.3 1.0
C21 A:M9A601 3.7 78.5 1.0
CG A:PRO95 3.7 63.2 1.0
CD1 A:LEU100 4.0 71.9 1.0
C4 A:M9A601 4.1 74.3 1.0
SG A:CYS181 4.2 90.6 1.0
CB A:CYS181 4.2 78.3 1.0
CG A:LEU100 4.3 64.4 1.0
CG B:GLU138 4.7 73.2 1.0
CA A:PRO95 4.7 73.3 1.0
CH2 A:TRP229 4.8 76.0 1.0
CD2 A:TYR188 4.8 80.9 1.0
O A:M9A601 4.9 70.0 1.0
CD A:PRO95 4.9 77.3 1.0
C22 A:M9A601 4.9 78.6 1.0

Reference:

K.M.Frey, N.Bertoletti, A.H.Chan, J.A.Ippolito, M.Bollini, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Structural Studies and Structure Activity Relationships For Novel Computationally Designed Non-Nucleoside Inhibitors and Their Interactions with Hiv-1 Reverse Transcriptase. Front Mol Biosci V. 9 05187 2022.
ISSN: ESSN 2296-889X
PubMed: 35237658
DOI: 10.3389/FMOLB.2022.805187
Page generated: Fri Aug 2 13:01:34 2024

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