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Chlorine in PDB 3qrm: 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: 3qrm 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) 25.70 / 1.73
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.940, 86.030, 46.500, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 20

Other elements in 3qrm:

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) 6 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 3qrm). 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: 3qrm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3qrm

Go back to Chlorine Binding Sites List in 3qrm
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:Cl101

b:17.0
occ:1.00
 O A:HOH190 2.8 25.9 1.0
N A:THR74 3.2 11.9 1.0
ND2 A:ASN88 3.2 9.8 1.0
OG1 A:THR74 3.8 13.9 1.0
CB A:ASN88 3.8 8.3 1.0
CA A:GLY73 3.8 12.5 1.0
CB A:THR74 3.9 7.1 1.0
CG A:ASN88 4.0 12.8 1.0
C A:GLY73 4.0 10.0 1.0
CA A:THR74 4.1 9.4 1.0
O A:HOH276 4.2 40.3 1.0
O A:HOH192 4.2 21.8 1.0
O A:ASN88 4.6 10.9 1.0
O A:HOH121 4.7 32.4 1.0
O A:THR74 4.8 11.5 1.0
CA A:ASN88 4.9 6.6 1.0
C A:ASN88 5.0 10.0 1.0

Chlorine binding site 2 out of 3 in 3qrm

Go back to Chlorine Binding Sites List in 3qrm
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:Cl100

b:19.7
occ:1.00
 O B:HOH112 3.1 24.8 1.0
N B:THR74 3.2 9.6 1.0
ND2 B:ASN88 3.3 8.8 1.0
O B:HOH209 3.3 33.6 1.0
OG1 B:THR74 3.7 12.6 1.0
CB B:THR74 3.7 10.5 1.0
CA B:GLY73 3.9 9.9 1.0
CB B:ASN88 3.9 10.6 1.0
CA B:THR74 4.1 9.7 1.0
C B:GLY73 4.1 8.5 1.0
CG B:ASN88 4.1 7.2 1.0
NE2 B:GLN92 4.3 11.3 0.5
O B:HOH108 4.3 13.6 1.0
O B:HOH176 4.4 27.2 1.0
CD2 B:LEU89 4.5 10.2 1.0
O B:THR74 4.7 10.2 1.0
O B:ASN88 4.7 16.0 1.0
C B:ASN88 4.9 9.9 1.0
C B:THR74 4.9 10.2 1.0
CA B:ASN88 4.9 6.7 1.0

Chlorine binding site 3 out of 3 in 3qrm

Go back to Chlorine Binding Sites List in 3qrm
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:Cl101

b:18.3
occ:1.00
 O B:HOH172 3.1 21.2 1.0
CB B:PRO44 4.0 19.1 1.0
CH2 B:TRP42 4.0 11.1 1.0
CZ3 B:TRP42 4.0 13.7 1.0
CE B:LYS55 4.2 47.5 1.0
NZ B:LYS55 4.3 52.0 1.0
O B:HOH193 4.5 24.0 1.0
O B:HOH261 4.5 26.3 1.0
CA B:PRO44 4.8 12.1 1.0
CG B:PRO44 5.0 15.6 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 09:31:37 2025

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