Atomistry » Chlorine » PDB 3qp5-3qvm » 3qrm
Atomistry »
  Chlorine »
    PDB 3qp5-3qvm »
      3qrm »

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

Last articles

Cl in 4H9F
Cl in 4H9E
Cl in 4H9C
Cl in 4H9B
Cl in 4H9A
Cl in 4H94
Cl in 4H93
Cl in 4H92
Cl in 4H90
Cl in 4H91
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy