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Chlorine in PDB 3qbf: 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: 3qbf 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) 27.57 / 1.45
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.200, 86.140, 46.490, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 19.9

Other elements in 3qbf:

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:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 3 in 3qbf

Go back to Chlorine Binding Sites List in 3qbf
Chlorine 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 Chlorine with other atoms in the Cl 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
A:Cl102

b:18.2
occ:1.00
 O A:HOH134 3.0 26.4 1.0
N A:THR74 3.1 10.5 1.0
ND2 A:ASN88 3.2 10.1 1.0
CA A:GLY73 3.7 12.0 1.0
OG1 A:THR74 3.7 13.4 1.0
CB A:THR74 3.8 10.7 1.0
CB A:ASN88 3.8 8.4 1.0
C A:GLY73 3.9 10.5 1.0
CG A:ASN88 4.0 8.9 1.0
CA A:THR74 4.1 11.1 1.0
O A:HOH316 4.3 39.1 1.0
O A:HOH166 4.4 20.9 1.0
O A:HOH292 4.7 37.0 1.0
O A:ASN88 4.8 8.2 1.0
O A:THR74 4.8 10.3 1.0
O A:HOH143 4.9 28.2 1.0
CA A:ASN88 4.9 6.5 1.0
C A:THR74 4.9 8.6 1.0

Chlorine binding site 2 out of 3 in 3qbf

Go back to Chlorine Binding Sites List in 3qbf
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl102

b:17.9
occ:1.00
 O B:HOH167 2.8 21.6 1.0
N B:THR74 3.2 8.6 1.0
ND2 B:ASN88 3.2 8.3 1.0
O B:HOH213 3.4 28.8 1.0
OG1 B:THR74 3.8 11.6 1.0
CA B:GLY73 3.8 9.9 1.0
CB B:THR74 3.8 10.7 1.0
CB B:ASN88 3.8 8.8 1.0
C B:GLY73 4.0 9.3 1.0
CG B:ASN88 4.0 8.2 1.0
CA B:THR74 4.1 8.8 1.0
O B:HOH111 4.2 14.1 1.0
NE2 B:GLN92 4.2 13.7 1.0
CD2 B:LEU89 4.3 12.2 1.0
O B:HOH132 4.5 29.3 1.0
O B:ASN88 4.5 12.8 1.0
O B:HOH242 4.5 36.2 1.0
O B:THR74 4.7 8.8 1.0
C B:ASN88 4.8 8.7 1.0
CA B:ASN88 4.8 7.1 1.0
C B:THR74 4.9 9.2 1.0

Chlorine binding site 3 out of 3 in 3qbf

Go back to Chlorine Binding Sites List in 3qbf
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl103

b:17.3
occ:1.00
 O B:HOH148 3.1 30.9 1.0
O B:HOH164 3.4 22.7 1.0
O B:HOH300 3.6 33.9 1.0
CH2 B:TRP42 3.9 9.4 1.0
CB B:PRO44 3.9 14.1 1.0
CZ3 B:TRP42 4.0 10.5 1.0
O B:HOH352 4.6 27.7 1.0
O B:HOH195 4.6 25.0 1.0
CD B:LYS55 4.7 35.2 1.0
CA B:PRO44 4.7 11.8 1.0
NZ B:LYS55 4.9 43.4 1.0
CG B:PRO44 5.0 13.7 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: Fri Jul 11 09:21:06 2025

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