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Chlorine in PDB 3qpj: 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: 3qpj 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) 20.15 / 1.61
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 57.900, 85.980, 46.190, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20.3

Other elements in 3qpj:

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

Chlorine binding site 1 out of 3 in 3qpj

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

b:22.4
occ:1.00
 O A:HOH160 3.0 37.6 1.0
N A:THR74 3.2 17.3 1.0
ND2 A:ASN88 3.2 17.9 1.0
CB A:ASN88 3.8 14.4 1.0
CA A:GLY73 3.8 18.4 1.0
OG1 A:THR74 3.8 21.0 1.0
CB A:THR74 3.8 15.4 1.0
C A:GLY73 4.0 15.9 1.0
CG A:ASN88 4.0 15.0 1.0
CA A:THR74 4.1 15.1 1.0
O A:HOH240 4.3 37.2 1.0
O A:HOH156 4.4 24.2 1.0
O A:ASN88 4.7 14.1 1.0
O A:THR74 4.8 15.8 1.0
CA A:ASN88 4.9 13.5 1.0
C A:THR74 5.0 13.9 1.0

Chlorine binding site 2 out of 3 in 3qpj

Go back to Chlorine Binding Sites List in 3qpj
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:26.7
occ:1.00
 O B:HOH187 2.6 29.7 1.0
ND2 B:ASN88 3.2 13.6 1.0
N B:THR74 3.2 14.6 1.0
O B:HOH234 3.4 36.0 1.0
CA B:GLY73 3.7 14.1 1.0
OG1 B:THR74 3.8 19.2 1.0
CB B:ASN88 3.9 13.6 1.0
CB B:THR74 3.9 16.7 1.0
C B:GLY73 4.0 16.0 1.0
CG B:ASN88 4.0 14.3 1.0
CA B:THR74 4.1 16.0 1.0
NE2 B:GLN92 4.2 18.3 1.0
O B:HOH124 4.2 21.2 1.0
CD2 B:LEU89 4.4 15.7 1.0
O B:HOH180 4.4 33.6 1.0
O B:ASN88 4.6 18.3 1.0
O B:THR74 4.7 16.0 1.0
C B:ASN88 4.8 18.0 1.0
CA B:ASN88 4.9 13.4 1.0
C B:THR74 4.9 15.2 1.0

Chlorine binding site 3 out of 3 in 3qpj

Go back to Chlorine Binding Sites List in 3qpj
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:24.1
occ:1.00
 O B:HOH151 3.1 39.4 1.0
NE1 B:TRP6 3.2 17.1 1.0
O A:HOH112 3.3 17.4 1.0
O A:HOH247 3.5 43.0 1.0
CZ2 B:TRP6 3.8 16.9 1.0
CE2 B:TRP6 3.8 17.9 1.0
CG2 B:THR4 4.2 22.1 1.0
CD1 B:TRP6 4.4 16.1 1.0
O B:HOH239 4.7 43.3 1.0
O B:HOH170 4.8 34.8 1.0
CB B:THR4 4.9 16.2 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: Sat Dec 12 10:05:01 2020

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