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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

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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

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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

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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

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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

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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

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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

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