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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

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