Fluorine in PDB 8u6r: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), 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 in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor, PDB code: 8u6r was solved by G.Prucha, S.Henry, 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) 43.48 / 2.87
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.917, 69.98, 106.308, 90, 105.53, 90
R / Rfree (%) 21.5 / 26.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor (pdb code 8u6r). 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 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor, PDB code: 8u6r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8u6r

Go back to Fluorine Binding Sites List in 8u6r
Fluorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), 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 in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:111.1
occ:1.00
 F1 A:VP2601 0.0 111.1 1.0
C3 A:VP2601 1.4 109.3 1.0
C2 A:VP2601 2.2 99.4 1.0
F2 A:VP2601 2.4 107.6 1.0
CD2 A:PHE227 3.3 111.9 1.0
CE2 A:PHE227 3.5 112.4 1.0
N1 A:VP2601 3.6 106.5 1.0
O A:LEU234 4.1 112.9 1.0
C A:LEU234 4.3 112.1 1.0
CB A:LEU234 4.3 111.7 1.0
C A:HIS235 4.4 113.2 1.0
N A:PRO236 4.4 113.5 1.0
CB A:VAL106 4.5 102.1 1.0
O A:HIS235 4.5 117.5 1.0
CG1 A:VAL106 4.5 94.8 1.0
CG A:PHE227 4.6 117.7 1.0
C1 A:VP2601 4.6 104.1 1.0
CA A:PRO236 4.6 116.1 1.0
CD A:PRO236 4.6 117.4 1.0
O1 A:VP2601 4.6 104.0 1.0
N A:HIS235 4.7 114.4 1.0
OH A:TYR318 4.7 95.3 1.0
CG2 A:VAL106 4.8 98.6 1.0
CZ A:PHE227 4.9 116.4 1.0
CA A:HIS235 4.9 115.9 1.0
CG A:PRO225 4.9 123.1 1.0
CB A:PRO225 4.9 123.1 1.0
CA A:LEU234 4.9 111.1 1.0
CG A:PRO236 5.0 117.3 1.0

Fluorine binding site 2 out of 2 in 8u6r

Go back to Fluorine Binding Sites List in 8u6r
Fluorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), 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 in Complex with 3-(2- ((2-Cyanoindolizin-8-Yl)Oxy)Phenoxy)-N-(2,2-Difluoroethyl)Propanamide (JLJ756), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:107.6
occ:1.00
 F2 A:VP2601 0.0 107.6 1.0
C3 A:VP2601 1.4 109.3 1.0
C2 A:VP2601 2.3 99.4 1.0
F1 A:VP2601 2.4 111.1 1.0
O1 A:VP2601 2.7 104.0 1.0
N1 A:VP2601 2.9 106.5 1.0
C1 A:VP2601 3.1 104.1 1.0
CA A:PRO236 3.2 116.1 1.0
O A:HIS235 3.3 117.5 1.0
N A:PRO236 3.6 113.5 1.0
C A:HIS235 3.7 113.2 1.0
C A:PRO236 3.8 115.7 1.0
O A:PRO236 3.8 119.1 1.0
OH A:TYR318 3.8 95.3 1.0
CE2 A:TYR318 4.1 95.5 1.0
CB A:PRO236 4.3 111.8 1.0
CZ A:TYR318 4.4 96.0 1.0
CD A:PRO236 4.5 117.4 1.0
C4 A:VP2601 4.6 101.8 1.0
CG A:PRO236 4.6 117.3 1.0
CG2 A:VAL106 4.7 98.6 1.0
N A:ASP237 4.8 105.1 1.0
CA A:HIS235 4.8 115.9 1.0
N A:HIS235 4.9 114.4 1.0

Reference:

G.R.Prucha, S.Henry, K.Hollander, Z.J.Carter, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Covalent and Noncovalent Strategies For Targeting LYS102 in Hiv-1 Reverse Transcriptase. Eur.J.Med.Chem. V. 262 15894 2023.
ISSN: ISSN 0223-5234
PubMed: 37883896
DOI: 10.1016/J.EJMECH.2023.115894
Page generated: Sat Aug 3 00:48:00 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy