Atomistry » Fluorine » PDB 7khg-7ksj » 7kre
Atomistry »
  Fluorine »
    PDB 7khg-7ksj »
      7kre »

Fluorine in PDB 7kre: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704)

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704)

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704):
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 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704), PDB code: 7kre was solved by N.Bertoletti, J.A.Ippolito, 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) 57.62 / 2.73
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 226.573, 69.554, 104.859, 90, 105.9, 90
R / Rfree (%) 21 / 26.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704) (pdb code 7kre). 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 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704), PDB code: 7kre:

Fluorine binding site 1 out of 1 in 7kre

Go back to Fluorine Binding Sites List in 7kre
Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704)


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 4- ((6-Cyanonaphthalen-1-Yl)Oxy)-3-(2-(2,4-Dioxo-3,4-Dihydropyrimidin- 1(2H)-Yl)Ethoxy)Phenyl Sulfurofluoridate (JLJ704) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:122.6
occ:0.75
 F A:X2V701 0.0 122.6 0.8
S A:X2V701 1.6 115.8 0.8
O3 A:X2V701 2.4 127.6 0.8
O2 A:X2V701 2.4 113.0 0.8
O1 A:X2V701 2.4 101.9 0.8
OH A:TYR181 3.1 111.0 1.0
CG1 A:VAL179 3.4 93.3 1.0
C9 A:X2V701 3.6 88.3 0.8
CZ A:TYR181 3.8 109.3 1.0
CG2 A:VAL179 3.8 97.2 1.0
CB A:VAL179 4.0 97.2 1.0
CE A:LYS101 4.2 108.5 1.0
C8 A:X2V701 4.2 79.6 0.8
CE1 A:TYR181 4.3 105.3 1.0
NZ A:LYS101 4.4 105.2 1.0
CE2 A:TYR181 4.6 105.0 1.0
C10 A:X2V701 4.6 86.6 0.8

Reference:

J.A.Ippolito, H.Niu, B.Bertoletti, Z.J.Carter, S.Jin, K.A.Spasov, J.A.Cisneros, M.Valhondo, K.J.Cutrona, K.S.Anderson, W.L.Jorgensen. Covalent Inhibition of Wild-Type Hiv-1 Reverse Transcriptase Using A Fluorosulfate Warhead Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00612
Page generated: Fri Aug 2 08:29:02 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