Atomistry » Fluorine » PDB 8sh9-8svz » 8str
Atomistry »
  Fluorine »
    PDB 8sh9-8svz »
      8str »

Fluorine in PDB 8str: Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor, PDB code: 8str was solved by K.Hollander, A.H.Chan, 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) 39.92 / 2.77
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.73, 74.04, 107.83, 90, 99.09, 90
R / Rfree (%) 24 / 26.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor (pdb code 8str). 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 (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor, PDB code: 8str:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8str

Go back to Fluorine Binding Sites List in 8str
Fluorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), 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 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:64.3
occ:1.00
 F01 A:7N1601 0.0 64.3 1.0
CAL A:7N1601 1.4 60.1 1.0
CAM A:7N1601 2.4 68.1 1.0
CAK A:7N1601 2.4 62.0 1.0
CD2 A:LEU100 3.3 53.4 1.0
CB A:PRO95 3.6 49.8 1.0
CAH A:7N1601 3.6 63.7 1.0
CAJ A:7N1601 3.6 72.3 1.0
CG A:PRO95 4.0 57.0 1.0
CD1 A:LEU100 4.0 59.6 1.0
CAI A:7N1601 4.1 66.8 1.0
CG A:LEU100 4.2 56.5 1.0
SG A:CYS181 4.3 76.0 1.0
CB A:CYS181 4.5 61.8 1.0
CD2 A:TYR188 4.6 75.0 1.0
CH2 A:TRP229 4.8 67.7 1.0
CBB A:7N1601 4.8 76.8 1.0
O0A A:7N1601 4.8 57.0 1.0
CE2 A:TYR188 5.0 70.5 1.0
CD A:PRO95 5.0 65.5 1.0
CA A:PRO95 5.0 64.7 1.0

Fluorine binding site 2 out of 2 in 8str

Go back to Fluorine Binding Sites List in 8str
Fluorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor


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 (Y181C) Varient in Complex with 5-(2-(2-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl) Ethoxy)-4-Fluorophenoxy)-7-Fluoro-2-Naphthonitrile (JLJ636), A Non- Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:66.3
occ:1.00
 F02 A:7N1601 0.0 66.3 1.0
C01 A:7N1601 1.4 50.0 1.0
C00 A:7N1601 2.4 52.1 1.0
C02 A:7N1601 2.4 55.8 1.0
NZ A:LYS101 3.1 57.7 1.0
CB A:VAL179 3.3 64.3 1.0
CG1 A:VAL179 3.4 51.1 1.0
C05 A:7N1601 3.6 56.7 1.0
C03 A:7N1601 3.6 52.7 1.0
O A:VAL179 3.9 64.2 1.0
CA A:GLY190 4.0 69.2 1.0
C04 A:7N1601 4.1 53.4 1.0
CG2 A:VAL179 4.2 73.3 1.0
N A:GLY190 4.2 66.4 1.0
C A:VAL179 4.3 61.4 1.0
O A:GLY190 4.3 73.0 1.0
CA A:VAL179 4.3 64.3 1.0
CE A:LYS101 4.4 69.1 1.0
CD A:LYS103 4.4 62.6 1.0
C A:GLY190 4.4 71.0 1.0
CG A:LYS103 4.4 70.0 1.0
CE A:LYS103 4.5 66.5 1.0
CG A:LYS101 4.6 78.2 1.0
SG A:CYS181 4.8 76.0 1.0
O0B A:7N1601 4.8 59.9 1.0
N A:VAL179 4.9 71.3 1.0
O A:LYS101 4.9 66.0 1.0

Reference:

K.Hollander, A.H.Chan, K.M.Frey, O.Hunker, J.A.Ippolito, K.A.Spasov, Y.J.Yeh, W.L.Jorgensen, Y.C.Ho, K.S.Anderson. Exploring Novel Hiv-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise. Protein Sci. E4814 2023.
ISSN: ESSN 1469-896X
PubMed: 37861472
DOI: 10.1002/PRO.4814
Page generated: Wed Jul 16 08:18:17 2025

Last articles

Mn in 9LJU
Mn in 9LJW
Mn in 9LJS
Mn in 9LJR
Mn in 9LJT
Mn in 9LJV
Mg in 9UA2
Mg in 9R96
Mg in 9VM1
Mg in 9P01
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy