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Fluorine in PDB 3qpj: Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor

Enzymatic activity of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor

All present enzymatic activity of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor:
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor, PDB code: 3qpj was solved by I.Lindemann, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.15 / 1.61
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.900, 85.980, 46.190, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20.3

Other elements in 3qpj:

The structure of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor (pdb code 3qpj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor, PDB code: 3qpj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3qpj

Go back to Fluorine Binding Sites List in 3qpj
Fluorine binding site 1 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:27.5
occ:1.00
 F18 B:N4I100 0.0 27.5 1.0
C17 B:N4I100 1.3 24.4 1.0
F20 B:N4I100 2.1 22.6 1.0
F19 B:N4I100 2.1 29.2 1.0
C16 B:N4I100 2.3 13.3 1.0
C15 B:N4I100 2.9 14.4 1.0
C24 B:N4I100 3.4 15.2 1.0
CB B:PRO81 3.5 19.9 1.0
CG B:PRO81 4.0 18.0 1.0
O B:HOH211 4.1 29.8 1.0
C14 B:N4I100 4.2 12.0 1.0
NH2 B:ARG8 4.3 17.5 1.0
O A:GLY48 4.4 14.1 1.0
C25 B:N4I100 4.6 13.9 1.0
CZ B:ARG8 4.7 19.4 1.0
NH1 B:ARG8 4.7 19.9 1.0
CG1 B:VAL82 4.8 18.1 1.0
CA B:PRO81 4.8 17.9 1.0
O B:HOH220 4.9 41.3 1.0
C23 B:N4I100 4.9 12.8 1.0
C B:PRO81 5.0 15.9 1.0

Fluorine binding site 2 out of 3 in 3qpj

Go back to Fluorine Binding Sites List in 3qpj
Fluorine binding site 2 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:29.2
occ:1.00
 F19 B:N4I100 0.0 29.2 1.0
C17 B:N4I100 1.3 24.4 1.0
F18 B:N4I100 2.1 27.5 1.0
F20 B:N4I100 2.2 22.6 1.0
C16 B:N4I100 2.3 13.3 1.0
C24 B:N4I100 2.6 15.2 1.0
CZ B:ARG8 3.2 19.4 1.0
NH2 B:ARG8 3.2 17.5 1.0
NH1 B:ARG8 3.2 19.9 1.0
C15 B:N4I100 3.6 14.4 1.0
O A:HOH117 3.7 19.9 1.0
NE B:ARG8 3.8 15.8 1.0
C25 B:N4I100 4.0 13.9 1.0
CG1 B:VAL82 4.0 18.1 1.0
O A:HOH106 4.4 18.9 1.0
CG2 B:VAL82 4.4 16.1 1.0
O B:HOH220 4.5 41.3 1.0
CD B:ARG8 4.5 14.9 1.0
C14 B:N4I100 4.7 12.0 1.0
CB B:PRO81 4.9 19.9 1.0
OD2 A:ASP29 4.9 20.4 1.0
O B:HOH211 4.9 29.8 1.0
C23 B:N4I100 4.9 12.8 1.0
CB B:VAL82 4.9 15.2 1.0

Fluorine binding site 3 out of 3 in 3qpj

Go back to Fluorine Binding Sites List in 3qpj
Fluorine binding site 3 out of 3 in the Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hiv-1 Protease (Mutant Q7K L33I L63I) in Complex with A Three-Armed Pyrrolidine-Based Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F100

b:22.6
occ:1.00
 F20 B:N4I100 0.0 22.6 1.0
C17 B:N4I100 1.3 24.4 1.0
F18 B:N4I100 2.1 27.5 1.0
F19 B:N4I100 2.2 29.2 1.0
C16 B:N4I100 2.3 13.3 1.0
C15 B:N4I100 3.0 14.4 1.0
O A:HOH106 3.2 18.9 1.0
NH2 B:ARG8 3.3 17.5 1.0
C24 B:N4I100 3.4 15.2 1.0
OD2 A:ASP29 3.9 20.4 1.0
CZ B:ARG8 3.9 19.4 1.0
O A:HOH117 4.2 19.9 1.0
C14 B:N4I100 4.3 12.0 1.0
O A:HOH136 4.3 22.6 1.0
CG A:ASP29 4.5 17.6 1.0
C25 B:N4I100 4.5 13.9 1.0
NH1 B:ARG8 4.5 19.9 1.0
NE B:ARG8 4.5 15.8 1.0
C12 B:N4I100 4.5 15.3 1.0
C11 B:N4I100 4.6 15.3 1.0
O A:GLY48 4.7 14.1 1.0
OD1 A:ASP29 4.8 15.5 1.0
C23 B:N4I100 4.9 12.8 1.0

Reference:

I.Lindemann, N.Klee, A.Heine, W.E.Diederich, G.Klebe. Design of A Series of Novel Three-Armed Pyrrolidine-Based Inhibitors For Hiv-1 Protease To Be Published.
Page generated: Wed Jul 31 22:05:21 2024

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