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

Chlorine in PDB 3qro: 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: 3qro 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) 23.47 / 1.62
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.410, 86.280, 46.240, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 19.3

Other elements in 3qro:

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

Chlorine binding site 1 out of 3 in 3qro

Go back to Chlorine Binding Sites List in 3qro
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:32.5
occ:1.00
 ND2 A:ASN88 3.2 20.2 1.0
N A:THR74 3.2 17.8 1.0
O A:HOH249 3.3 40.6 1.0
OG1 A:THR74 3.6 20.0 1.0
CB A:THR74 3.7 15.8 1.0
CA A:GLY73 3.8 16.6 1.0
CB A:ASN88 3.8 10.9 1.0
C A:GLY73 3.9 17.0 1.0
CG A:ASN88 4.0 19.8 1.0
CA A:THR74 4.1 17.2 1.0
O A:HOH178 4.3 32.9 1.0
O A:HOH176 4.4 27.7 1.0
O A:ASN88 4.8 12.7 1.0
CA A:ASN88 4.9 11.2 1.0
O A:THR74 4.9 14.4 1.0

Chlorine binding site 2 out of 3 in 3qro

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

b:19.7
occ:1.00
 O B:HOH195 2.8 25.2 1.0
O B:HOH169 3.1 28.5 1.0
N B:THR74 3.2 10.5 1.0
ND2 B:ASN88 3.2 9.4 1.0
CA B:GLY73 3.8 10.2 1.0
CB B:ASN88 3.8 10.9 1.0
CB B:THR74 3.9 12.3 1.0
OG1 B:THR74 3.9 14.5 1.0
C B:GLY73 4.0 10.6 1.0
CG B:ASN88 4.0 9.9 1.0
CA B:THR74 4.1 11.4 1.0
NE2 B:GLN92 4.1 11.8 0.7
O B:HOH131 4.3 34.5 1.0
O B:HOH117 4.4 16.7 1.0
CD2 B:LEU89 4.5 12.0 1.0
O B:THR74 4.6 10.8 1.0
O B:ASN88 4.7 12.8 1.0
C B:ASN88 4.8 8.5 1.0
CA B:ASN88 4.9 9.1 1.0
C B:THR74 4.9 13.0 1.0

Chlorine binding site 3 out of 3 in 3qro

Go back to Chlorine Binding Sites List in 3qro
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:Cl102

b:25.1
occ:1.00
 NE1 B:TRP6 3.2 18.0 1.0
O A:HOH113 3.3 15.8 1.0
O B:HOH160 3.4 38.3 1.0
O A:HOH215 3.5 35.8 1.0
CE2 B:TRP6 3.9 13.0 1.0
CZ2 B:TRP6 3.9 12.1 1.0
CG2 B:THR4 4.2 21.5 1.0
CD1 B:TRP6 4.3 15.2 1.0
CB B:THR4 4.8 16.1 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: Sun Jul 21 03:08:39 2024

Last articles

Cl in 2X7A
Cl in 2X81
Cl in 2X7R
Cl in 2X7I
Cl in 2X7P
Cl in 2X7G
Cl in 2X7B
Cl in 2X64
Cl in 2X6T
Cl in 2X6O
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy