Atomistry » Fluorine » PDB 7s76-7ss6 » 7so4
Atomistry »
  Fluorine »
    PDB 7s76-7ss6 »
      7so4 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy