Atomistry » Fluorine » PDB 3sb0-3sym » 3spk
Atomistry »
  Fluorine »
    PDB 3sb0-3sym »
      3spk »

Fluorine in PDB 3spk: Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant

Enzymatic activity of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant

All present enzymatic activity of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant:
3.4.23.16;

Protein crystallography data

The structure of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant, PDB code: 3spk was solved by Y.Wang, Z.Liu, J.S.Brunzelle, I.A.Kovari, L.C.Kovari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.52 / 1.24
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 63.119, 63.119, 83.540, 90.00, 90.00, 120.00
R / Rfree (%) 17.4 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant (pdb code 3spk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant, PDB code: 3spk:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 1 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F100

b:10.2
occ:0.50
 F40 A:TPV100 0.0 10.2 0.5
C39 A:TPV100 1.3 7.7 0.5
C18 B:TPV100 1.5 16.5 0.5
C19 B:TPV100 1.9 16.2 0.5
F42 A:TPV100 2.1 11.4 0.5
F41 A:TPV100 2.2 10.8 0.5
C36 A:TPV100 2.3 8.2 0.5
O A:HOH340 2.4 22.0 1.0
C17 B:TPV100 2.8 18.1 0.5
C35 A:TPV100 2.8 9.1 0.5
CD2 B:LEU23 3.2 12.0 1.0
CZ B:ARG8 3.3 11.8 1.0
NE B:ARG8 3.3 10.8 1.0
C14 B:TPV100 3.3 12.9 0.5
NH1 B:ARG8 3.5 14.6 1.0
C37 A:TPV100 3.6 9.8 0.5
CD B:ARG8 3.7 9.8 1.0
NH2 B:ARG8 3.7 14.6 1.0
O A:GLY27 3.8 11.9 1.0
CG2 B:THR82 3.8 23.9 1.0
C16 B:TPV100 3.9 17.6 0.5
C15 B:TPV100 4.1 18.7 0.5
N34 A:TPV100 4.1 7.6 0.5
C13 B:TPV100 4.4 12.8 0.5
CG B:LEU23 4.5 7.9 1.0
OD1 A:ASP29 4.5 8.9 1.0
CB B:THR82 4.6 21.7 1.0
CG B:ARG8 4.6 8.3 1.0
CD1 B:LEU23 4.7 12.2 1.0
O A:HOH109 4.7 11.1 1.0
C12 B:TPV100 4.7 12.8 0.5
C38 A:TPV100 4.7 11.0 0.5
C A:GLY27 4.9 7.0 1.0
C33 A:TPV100 4.9 9.6 0.5

Fluorine binding site 2 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 2 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F100

b:10.8
occ:0.50
 F41 A:TPV100 0.0 10.8 0.5
C17 B:TPV100 0.7 18.1 0.5
C18 B:TPV100 0.8 16.5 0.5
C39 A:TPV100 1.3 7.7 0.5
C16 B:TPV100 1.9 17.6 0.5
C19 B:TPV100 2.0 16.2 0.5
F42 A:TPV100 2.1 11.4 0.5
F40 A:TPV100 2.2 10.2 0.5
C36 A:TPV100 2.4 8.2 0.5
C15 B:TPV100 2.6 18.7 0.5
C14 B:TPV100 2.6 12.9 0.5
C37 A:TPV100 2.8 9.8 0.5
NH1 B:ARG8 3.5 14.6 1.0
CG2 B:THR82 3.5 23.9 1.0
C35 A:TPV100 3.6 9.1 0.5
CZ B:ARG8 3.7 11.8 1.0
CB B:THR82 3.7 21.7 1.0
NH2 B:ARG8 3.7 14.6 1.0
C13 B:TPV100 4.1 12.8 0.5
C38 A:TPV100 4.2 11.0 0.5
O A:HOH340 4.3 22.0 1.0
NE B:ARG8 4.4 10.8 1.0
OG1 B:THR82 4.5 24.6 1.0
N B:THR82 4.7 20.7 1.0
N34 A:TPV100 4.7 7.6 0.5
CA B:THR82 4.8 17.1 1.0
O B:HOH241 4.8 56.5 1.0
O A:HOH103 4.8 55.8 1.0
C12 B:TPV100 4.8 12.8 0.5
CD2 B:LEU23 4.9 12.0 1.0
C33 A:TPV100 5.0 9.6 0.5
CD B:ARG8 5.0 9.8 1.0

Fluorine binding site 3 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 3 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F100

b:11.4
occ:0.50
 F42 A:TPV100 0.0 11.4 0.5
C19 B:TPV100 0.7 16.2 0.5
C39 A:TPV100 1.3 7.7 0.5
C14 B:TPV100 1.4 12.9 0.5
C18 B:TPV100 1.7 16.5 0.5
F41 A:TPV100 2.1 10.8 0.5
F40 A:TPV100 2.1 10.2 0.5
C36 A:TPV100 2.3 8.2 0.5
C13 B:TPV100 2.4 12.8 0.5
C15 B:TPV100 2.5 18.7 0.5
C17 B:TPV100 2.6 18.1 0.5
C16 B:TPV100 2.9 17.6 0.5
C35 A:TPV100 3.1 9.1 0.5
CG2 B:THR82 3.2 23.9 1.0
C37 A:TPV100 3.2 9.8 0.5
C12 B:TPV100 3.3 12.8 0.5
C22 A:TPV100 3.5 15.3 0.5
C21 A:TPV100 3.6 10.4 0.5
CD2 B:LEU23 3.6 12.0 1.0
O A:HOH340 3.9 22.0 1.0
O A:GLY27 4.1 11.9 1.0
CB B:THR82 4.1 21.7 1.0
N34 A:TPV100 4.3 7.6 0.5
C38 A:TPV100 4.4 11.0 0.5
C6 B:TPV100 4.6 9.1 0.5
C33 A:TPV100 4.9 9.6 0.5
C5 B:TPV100 4.9 9.3 0.5
N B:THR82 4.9 20.7 1.0
C20 A:TPV100 4.9 6.9 0.5
CA B:THR82 5.0 17.1 1.0

Fluorine binding site 4 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 4 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:11.2
occ:0.50
 F40 B:TPV100 0.0 11.2 0.5
C39 B:TPV100 1.3 7.5 0.5
C18 A:TPV100 1.4 19.0 0.5
C19 A:TPV100 1.9 17.1 0.5
F42 B:TPV100 2.1 11.3 0.5
F41 B:TPV100 2.2 10.1 0.5
C36 B:TPV100 2.3 7.8 0.5
O B:HOH338 2.4 22.4 1.0
C17 A:TPV100 2.7 19.7 0.5
C35 B:TPV100 2.8 6.7 0.5
CD2 A:LEU23 3.2 10.9 1.0
CZ A:ARG8 3.2 11.9 1.0
NE A:ARG8 3.3 9.6 1.0
C14 A:TPV100 3.3 12.1 0.5
NH1 A:ARG8 3.5 15.1 1.0
C37 B:TPV100 3.6 9.5 0.5
CD A:ARG8 3.6 8.5 1.0
CG2 A:THR82 3.7 19.7 1.0
NH2 A:ARG8 3.7 14.1 1.0
O B:GLY27 3.8 11.2 1.0
C16 A:TPV100 3.8 17.5 0.5
O A:HOH116 4.0 43.9 1.0
C15 A:TPV100 4.0 19.0 0.5
N34 B:TPV100 4.1 6.7 0.5
C13 A:TPV100 4.4 11.0 0.5
CG A:LEU23 4.5 8.3 1.0
CB A:THR82 4.5 17.4 1.0
OD1 B:ASP29 4.5 9.3 1.0
CG A:ARG8 4.6 8.0 1.0
CD1 A:LEU23 4.7 11.4 1.0
O B:HOH152 4.7 9.7 1.0
C38 B:TPV100 4.7 9.5 0.5
C12 A:TPV100 4.8 12.5 0.5
C B:GLY27 4.9 7.2 1.0
C33 B:TPV100 4.9 9.1 0.5

Fluorine binding site 5 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 5 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:10.1
occ:0.50
 F41 B:TPV100 0.0 10.1 0.5
C17 A:TPV100 0.7 19.7 0.5
C18 A:TPV100 0.9 19.0 0.5
C39 B:TPV100 1.3 7.5 0.5
C16 A:TPV100 1.8 17.5 0.5
C19 A:TPV100 2.0 17.1 0.5
F42 B:TPV100 2.1 11.3 0.5
F40 B:TPV100 2.2 11.2 0.5
C36 B:TPV100 2.3 7.8 0.5
C15 A:TPV100 2.5 19.0 0.5
C14 A:TPV100 2.6 12.1 0.5
C37 B:TPV100 2.8 9.5 0.5
NH1 A:ARG8 3.5 15.1 1.0
CG2 A:THR82 3.6 19.7 1.0
C35 B:TPV100 3.6 6.7 0.5
CZ A:ARG8 3.7 11.9 1.0
CB A:THR82 3.7 17.4 1.0
CB A:PRO81 3.8 22.1 1.0
NH2 A:ARG8 3.8 14.1 1.0
C A:PRO81 4.1 19.6 1.0
C13 A:TPV100 4.1 11.0 0.5
C38 B:TPV100 4.2 9.5 0.5
O A:PRO81 4.2 20.4 1.0
N A:THR82 4.3 17.1 1.0
O B:HOH338 4.3 22.4 1.0
NE A:ARG8 4.4 9.6 1.0
O A:HOH116 4.5 43.9 1.0
CA A:PRO81 4.6 21.8 1.0
O A:HOH197 4.6 50.7 1.0
CA A:THR82 4.7 15.2 1.0
OG1 A:THR82 4.7 23.8 1.0
N34 B:TPV100 4.7 6.7 0.5
C12 A:TPV100 4.9 12.5 0.5
CD2 A:LEU23 4.9 10.9 1.0
CG A:PRO81 4.9 27.9 1.0
C33 B:TPV100 5.0 9.1 0.5

Fluorine binding site 6 out of 6 in 3spk

Go back to Fluorine Binding Sites List in 3spk
Fluorine binding site 6 out of 6 in the Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tipranavir in Complex with A Human Immunodeficiency Virus Type 1 Protease Variant within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:11.3
occ:0.50
 F42 B:TPV100 0.0 11.3 0.5
C19 A:TPV100 0.6 17.1 0.5
C39 B:TPV100 1.3 7.5 0.5
C14 A:TPV100 1.5 12.1 0.5
C18 A:TPV100 1.6 19.0 0.5
F41 B:TPV100 2.1 10.1 0.5
F40 B:TPV100 2.1 11.2 0.5
C36 B:TPV100 2.3 7.8 0.5
C13 A:TPV100 2.5 11.0 0.5
C15 A:TPV100 2.5 19.0 0.5
C17 A:TPV100 2.6 19.7 0.5
C16 A:TPV100 3.0 17.5 0.5
C35 B:TPV100 3.1 6.7 0.5
C37 B:TPV100 3.3 9.5 0.5
CG2 A:THR82 3.3 19.7 1.0
C12 A:TPV100 3.4 12.5 0.5
CD2 A:LEU23 3.6 10.9 1.0
C22 B:TPV100 3.6 12.4 0.5
C21 B:TPV100 3.6 7.9 0.5
O B:HOH338 3.9 22.4 1.0
O B:GLY27 4.0 11.2 1.0
CB A:PRO81 4.1 22.1 1.0
CB A:THR82 4.2 17.4 1.0
N34 B:TPV100 4.3 6.7 0.5
C38 B:TPV100 4.4 9.5 0.5
N A:THR82 4.5 17.1 1.0
CG A:PRO81 4.6 27.9 1.0
C6 A:TPV100 4.6 11.0 0.5
C5 A:TPV100 4.7 10.4 0.5
C A:PRO81 4.7 19.6 1.0
C33 B:TPV100 4.9 9.1 0.5
CA A:THR82 4.9 15.2 1.0

Reference:

Y.Wang, Z.Liu, J.S.Brunzelle, I.A.Kovari, T.G.Dewdney, S.J.Reiter, L.C.Kovari. The Higher Barrier of Darunavir and Tipranavir Resistance For Hiv-1 Protease. Biochem.Biophys.Res.Commun. V. 412 737 2011.
ISSN: ISSN 0006-291X
PubMed: 21871444
DOI: 10.1016/J.BBRC.2011.08.045
Page generated: Wed Jul 31 22:35:59 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