Atomistry » Fluorine » PDB 5jwc-5knj » 5k14
Atomistry »
  Fluorine »
    PDB 5jwc-5knj »
      5k14 »

Fluorine in PDB 5k14: Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog

Enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog

All present enzymatic activity of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog:
2.7.7.49;

Protein crystallography data

The structure of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog, PDB code: 5k14 was solved by E.B.Lansdon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.27 / 2.40
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.753, 154.577, 153.797, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 26.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog (pdb code 5k14). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog, PDB code: 5k14:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5k14

Go back to Fluorine Binding Sites List in 5k14
Fluorine binding site 1 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:29.1
occ:1.00
F15 A:IB1601 0.0 29.1 1.0
C14 A:IB1601 1.3 24.6 1.0
C09 A:IB1601 2.3 20.0 1.0
C13 A:IB1601 2.3 22.7 1.0
C07 A:IB1601 2.8 22.8 1.0
N03 A:IB1601 2.8 23.8 1.0
CG1 A:VAL179 3.0 32.4 1.0
C02 A:IB1601 3.1 21.0 1.0
C23 A:IB1601 3.3 22.3 1.0
C10 A:IB1601 3.6 21.5 1.0
C12 A:IB1601 3.6 20.3 1.0
O08 A:IB1601 3.7 29.9 1.0
C04 A:IB1601 3.8 21.6 1.0
C22 A:IB1601 4.0 21.9 1.0
CB A:TYR181 4.1 22.7 1.0
C11 A:IB1601 4.1 17.5 1.0
O A:TYR188 4.2 26.7 1.0
C18 A:IB1601 4.2 20.1 1.0
C01 A:IB1601 4.3 22.2 1.0
CB A:VAL179 4.3 26.3 1.0
N17 A:IB1601 4.4 18.2 1.0
CB A:TYR188 4.4 25.3 1.0
N A:TYR181 4.5 25.2 1.0
O A:VAL179 4.6 29.9 1.0
C A:TYR188 4.6 23.9 1.0
F26 A:IB1601 4.7 25.5 1.0
C A:VAL179 4.7 31.1 1.0
O16 A:IB1601 4.8 21.8 1.0
N A:GLY190 4.8 25.8 1.0
N05 A:IB1601 4.9 22.4 1.0
CA A:TYR181 4.9 23.0 1.0
C06 A:IB1601 5.0 25.1 1.0

Fluorine binding site 2 out of 2 in 5k14

Go back to Fluorine Binding Sites List in 5k14
Fluorine binding site 2 out of 2 in the Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Reverse Transcriptase in Complex with A 2,6-Difluorophenyl Dapy Analog within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:25.5
occ:1.00
F26 A:IB1601 0.0 25.5 1.0
C10 A:IB1601 1.3 21.5 1.0
C09 A:IB1601 2.3 20.0 1.0
C11 A:IB1601 2.4 17.5 1.0
C07 A:IB1601 2.7 22.8 1.0
O08 A:IB1601 2.9 29.9 1.0
CG A:PRO95 3.2 21.6 1.0
CD2 A:LEU100 3.3 18.5 1.0
CB A:PRO95 3.4 19.7 1.0
C14 A:IB1601 3.6 24.6 1.0
CG B:GLU138 3.7 19.6 1.0
C12 A:IB1601 3.7 20.3 1.0
CG A:TYR181 3.8 23.2 1.0
C02 A:IB1601 3.8 21.0 1.0
CD1 A:TYR181 3.8 22.4 1.0
CB A:TYR181 4.1 22.7 1.0
C13 A:IB1601 4.1 22.7 1.0
CB B:GLU138 4.3 21.3 1.0
CD2 A:TYR181 4.3 23.2 1.0
CA B:GLU138 4.3 25.8 1.0
N03 A:IB1601 4.3 23.8 1.0
CE1 A:TYR181 4.3 20.2 1.0
CG A:LEU100 4.6 19.1 1.0
CD B:GLU138 4.6 25.4 1.0
CD A:PRO95 4.6 20.1 1.0
F15 A:IB1601 4.7 29.1 1.0
CD1 A:LEU100 4.7 22.7 1.0
OE2 B:GLU138 4.7 30.5 1.0
C01 A:IB1601 4.7 22.2 1.0
CE2 A:TYR181 4.7 22.7 1.0
CZ A:TYR181 4.7 23.2 1.0
O16 A:IB1601 4.8 21.8 1.0
O B:GLU138 4.9 24.1 1.0
CA A:PRO95 4.9 23.2 1.0

Reference:

P.Simon, O.Baszczynski, D.Saman, G.Stepan, E.Hu, E.B.Lansdon, P.Jansa, Z.Janeba. Novel (2,6-Difluorophenyl)(2-(Phenylamino)Pyrimidin-4-Yl) Methanones with Restricted Conformation As Potent Non-Nucleoside Reverse Transcriptase Inhibitors Against Hiv-1. Eur.J.Med.Chem. V. 122 185 2016.
ISSN: ISSN 0223-5234
PubMed: 27371922
DOI: 10.1016/J.EJMECH.2016.06.026
Page generated: Sun Dec 13 12:25:57 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy