Atomistry » Fluorine » PDB 3syn-3u2o » 3th9
Atomistry »
  Fluorine »
    PDB 3syn-3u2o »
      3th9 »

Fluorine in PDB 3th9: Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor, PDB code: 3th9 was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.45 / 1.34
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.680, 85.890, 46.270, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 19

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor (pdb code 3th9). 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 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor, PDB code: 3th9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3th9

Go back to Fluorine Binding Sites List in 3th9
Fluorine binding site 1 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide 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 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F100

b:17.8
occ:0.50
F5 A:9Y9100 0.0 17.8 0.5
C2 A:9Y9100 1.3 18.4 0.5
C33 B:9Y9100 2.2 17.1 0.5
C1 A:9Y9100 2.3 18.4 0.5
C3 A:9Y9100 2.4 17.1 0.5
OD2 A:ASP30 2.7 26.1 1.0
N A:ASP30 2.9 11.2 1.0
O A:HOH264 3.1 14.2 0.5
N A:ASP29 3.1 10.5 1.0
CG A:ASP30 3.2 19.6 1.0
CB A:ASP29 3.3 13.1 1.0
CB A:ASP30 3.3 14.1 1.0
CA A:ASP29 3.5 11.0 1.0
C4 A:9Y9100 3.6 16.2 0.5
C A:ASP29 3.6 12.8 1.0
C31 B:9Y9100 3.6 13.4 0.5
CA A:ASP30 3.6 11.3 1.0
C6 A:9Y9100 3.7 14.9 0.5
OD1 A:ASP30 4.0 21.2 1.0
O29 B:9Y9100 4.0 14.8 0.5
CG A:ASP29 4.0 15.8 1.0
C A:ALA28 4.0 10.1 1.0
C7 A:9Y9100 4.1 15.5 0.5
O A:ASP30 4.2 11.8 1.0
OD2 A:ASP29 4.2 20.8 1.0
C34 B:9Y9100 4.4 17.4 0.5
CA A:ALA28 4.4 9.6 1.0
C A:ASP30 4.4 12.0 1.0
C32 B:9Y9100 4.6 12.9 0.5
CB A:ALA28 4.7 11.2 1.0
O A:ASP29 4.8 12.7 1.0
C9 A:9Y9100 4.9 16.1 0.5
OD1 A:ASP29 4.9 14.6 1.0
O A:ALA28 5.0 10.2 1.0

Fluorine binding site 2 out of 2 in 3th9

Go back to Fluorine Binding Sites List in 3th9
Fluorine binding site 2 out of 2 in the Crystal Structure of Hiv-1 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide 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 Protease Mutant Q7K V32I L63I with A Cyclic Sulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:18.9
occ:0.50
F5 B:9Y9100 0.0 18.9 0.5
C2 B:9Y9100 1.3 16.9 0.5
C33 A:9Y9100 2.0 15.9 0.5
C3 B:9Y9100 2.3 15.9 0.5
C1 B:9Y9100 2.3 15.8 0.5
N B:ASP30 2.7 10.0 1.0
OD2 B:ASP30 2.8 24.8 1.0
N B:ASP29 3.0 10.7 1.0
CB B:ASP30 3.3 13.8 1.0
CG B:ASP30 3.3 17.9 1.0
O B:HOH263 3.3 13.2 0.5
C31 A:9Y9100 3.4 14.5 0.5
CB B:ASP29 3.5 12.7 1.0
CA B:ASP30 3.5 10.6 1.0
CA B:ASP29 3.5 11.0 1.0
C B:ASP29 3.5 11.7 1.0
C4 B:9Y9100 3.6 15.5 0.5
C6 B:9Y9100 3.6 13.2 0.5
O B:ASP30 3.9 11.7 1.0
C B:ALA28 3.9 11.1 1.0
O29 A:9Y9100 3.9 15.5 0.5
C7 B:9Y9100 4.0 14.4 0.5
C B:ASP30 4.1 12.0 1.0
C32 A:9Y9100 4.2 15.4 0.5
CG B:ASP29 4.2 16.4 1.0
CA B:ALA28 4.2 9.6 1.0
OD1 B:ASP30 4.2 19.9 1.0
C34 A:9Y9100 4.4 15.6 0.5
CB B:ALA28 4.4 10.6 1.0
OD2 B:ASP29 4.4 22.5 1.0
O B:HOH234 4.5 33.6 1.0
O B:ASP29 4.7 12.0 1.0
O B:ALA28 4.8 11.1 1.0
C9 B:9Y9100 4.8 15.3 0.5
CG2 B:ILE47 4.9 20.3 1.0

Reference:

A.K.Ganguly, S.S.Alluri, D.Caroccia, D.Biswas, C.H.Wang, E.Kang, Y.Zhang, A.T.Mcphail, S.S.Carroll, C.Burlein, V.Munshi, P.Orth, C.Strickland. Design, Synthesis, and X-Ray Crystallographic Analysis of A Novel Class of Hiv-1 Protease Inhibitors. J.Med.Chem. V. 54 7176 2011.
ISSN: ISSN 0022-2623
PubMed: 21916489
DOI: 10.1021/JM200778Q
Page generated: Mon Jul 14 19:27:50 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy