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Chlorine in PDB 4wx6: Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor

Enzymatic activity of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor

All present enzymatic activity of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor:
3.4.22.39;

Protein crystallography data

The structure of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor, PDB code: 4wx6 was solved by P.Grosche, F.Sirockin, A.Mac Sweeney, P.Ramage, P.Erbel, S.Melkko, A.Bernardi, N.Hughes, D.Ellis, K.Combrink, N.Jarousse, E.Altmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.14 / 2.15
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 41.733, 41.733, 193.552, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 28.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor (pdb code 4wx6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor, PDB code: 4wx6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4wx6

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Chlorine binding site 1 out of 4 in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:58.9
occ:1.00
 CL7 A:3VK301 0.0 58.9 1.0
C6 A:3VK301 1.7 48.6 1.0
C1 A:3VK301 2.6 52.2 1.0
C5 A:3VK301 2.7 48.9 1.0
OG1 A:THR24 2.7 47.2 1.0
NH1 A:ARG48 3.2 58.4 1.0
OE1 A:GLU5 3.5 63.3 1.0
O A:THR24 3.6 27.8 1.0
CB A:GLU5 3.7 51.2 1.0
CB A:THR24 3.7 38.7 1.0
C A:THR24 3.8 33.4 1.0
CZ A:ARG48 3.8 48.3 1.0
CD A:GLU5 3.8 62.3 1.0
CH2 A:TRP55 3.9 43.8 1.0
C2 A:3VK301 3.9 51.0 1.0
C4 A:3VK301 4.0 47.7 1.0
N A:HIS25 4.0 33.3 1.0
C A:HIS25 4.1 30.0 1.0
CZ3 A:TRP55 4.1 52.4 1.0
NH2 A:ARG48 4.2 52.2 1.0
O A:HIS25 4.2 28.3 1.0
CG A:GLU5 4.3 57.6 1.0
OE2 A:GLU5 4.3 64.6 1.0
CA A:HIS25 4.3 31.4 1.0
N A:ASP26 4.4 31.3 1.0
CA A:THR24 4.4 35.5 1.0
C3 A:3VK301 4.5 51.1 1.0
NE A:ARG48 4.6 46.3 1.0
CA A:GLU5 4.9 48.4 1.0
CG2 A:THR24 5.0 37.8 1.0

Chlorine binding site 2 out of 4 in 4wx6

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Chlorine binding site 2 out of 4 in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:63.0
occ:1.00
 CL8 A:3VK301 0.0 63.0 1.0
C2 A:3VK301 1.7 51.0 1.0
C1 A:3VK301 2.7 52.2 1.0
C3 A:3VK301 2.8 51.1 1.0
O A:ALA46 3.0 45.6 1.0
CB A:ASN44 3.3 42.8 1.0
ND2 A:ASN44 3.4 31.1 1.0
CG A:ASN44 3.4 38.8 1.0
CA A:ARG48 3.5 37.8 1.0
CA A:GLY52 3.5 31.1 1.0
N A:ARG48 3.6 41.1 1.0
C A:GLY47 3.7 40.9 1.0
C A:ALA46 3.8 40.4 1.0
CA A:ASP26 3.9 38.2 1.0
O A:GLY47 3.9 35.5 1.0
C6 A:3VK301 3.9 48.6 1.0
CB A:ASP26 4.0 42.7 1.0
C4 A:3VK301 4.1 47.7 1.0
OD1 A:ASN44 4.1 42.5 1.0
N A:GLY52 4.2 32.1 1.0
C A:ARG48 4.3 36.4 1.0
CA A:GLY47 4.4 45.6 1.0
CB A:ARG48 4.5 35.1 1.0
N A:GLY47 4.5 42.5 1.0
C5 A:3VK301 4.5 48.9 1.0
O A:ARG48 4.6 36.6 1.0
OG1 A:THR50 4.7 40.8 1.0
CG A:ARG48 4.7 37.1 1.0
CA A:ALA46 4.7 36.4 1.0
C A:GLY51 4.7 32.4 1.0
CA A:ASN44 4.8 40.9 1.0
N A:ASP26 4.8 31.3 1.0
C A:GLY52 4.8 28.4 1.0
C A:ASP26 4.8 41.5 1.0
CB A:ALA46 4.8 38.7 1.0
N A:LYS27 4.8 37.7 1.0
O A:GLY51 4.8 33.3 1.0
N A:ALA46 4.9 35.8 1.0

Chlorine binding site 3 out of 4 in 4wx6

Go back to Chlorine Binding Sites List in 4wx6
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:53.7
occ:1.00
 CL7 C:3VK301 0.0 53.7 1.0
C6 C:3VK301 1.7 51.9 1.0
C1 C:3VK301 2.7 54.4 1.0
C5 C:3VK301 2.7 51.4 1.0
OG1 C:THR24 3.0 41.9 1.0
O C:THR24 3.0 29.9 1.0
NH1 C:ARG48 3.3 40.9 1.0
C C:THR24 3.3 33.9 1.0
NH2 C:ARG48 3.4 43.4 1.0
CD C:GLU5 3.5 59.9 1.0
OE1 C:GLU5 3.6 62.8 1.0
OE2 C:GLU5 3.6 52.4 1.0
N C:HIS25 3.7 34.1 1.0
CZ C:ARG48 3.7 43.3 1.0
CB C:GLU5 3.7 43.1 1.0
CA C:HIS25 3.8 34.4 1.0
CB C:THR24 3.8 38.3 1.0
C C:HIS25 3.9 30.6 1.0
C2 C:3VK301 4.0 54.4 1.0
C4 C:3VK301 4.0 51.4 1.0
CG C:GLU5 4.1 48.3 1.0
CH2 C:TRP55 4.2 29.1 1.0
O C:HIS25 4.2 29.8 1.0
CA C:THR24 4.2 34.1 1.0
N C:ASP26 4.4 30.6 1.0
C3 C:3VK301 4.5 57.2 1.0
CZ3 C:TRP55 4.6 28.5 1.0
NE C:ARG48 4.8 46.7 1.0

Chlorine binding site 4 out of 4 in 4wx6

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Chlorine binding site 4 out of 4 in the Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Adenovirus 8 Protease with An Irreversible Vinyl Sulfone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:58.4
occ:1.00
 CL8 C:3VK301 0.0 58.4 1.0
C2 C:3VK301 1.7 54.4 1.0
C1 C:3VK301 2.7 54.4 1.0
C3 C:3VK301 2.7 57.2 1.0
CB C:ASN44 3.0 42.6 1.0
CG C:ASN44 3.2 45.0 1.0
O C:ALA46 3.2 43.9 1.0
ND2 C:ASN44 3.3 39.4 1.0
CB C:ASP26 3.3 41.0 1.0
CA C:GLY52 3.6 36.1 1.0
CA C:ASP26 3.7 39.1 1.0
C C:ALA46 3.9 30.6 1.0
OD1 C:ASN44 3.9 46.1 1.0
C6 C:3VK301 4.0 51.9 1.0
N C:GLY52 4.0 34.1 1.0
C4 C:3VK301 4.0 51.4 1.0
C C:GLY47 4.2 30.4 1.0
O C:GLY47 4.3 24.6 1.0
N C:GLY47 4.4 31.1 1.0
CA C:GLY47 4.4 31.3 1.0
N C:ASP26 4.5 30.6 1.0
CA C:ASN44 4.5 40.5 1.0
C C:GLY51 4.5 37.5 1.0
N C:ARG48 4.5 31.4 1.0
C5 C:3VK301 4.5 51.4 1.0
CG C:ASP26 4.7 41.5 1.0
CA C:ALA46 4.7 30.4 1.0
CA C:ARG48 4.7 35.6 1.0
CB C:ALA46 4.7 34.7 1.0
O C:HIS25 4.7 29.8 1.0
O17 C:3VK301 4.8 33.1 1.0
O C:GLY51 4.8 44.1 1.0
N C:ALA46 4.8 30.4 1.0
CG C:ARG48 4.9 42.5 1.0
C C:HIS25 5.0 30.6 1.0
C C:ASP26 5.0 40.2 1.0
C C:ASN44 5.0 37.8 1.0
OD2 C:ASP26 5.0 36.2 1.0

Reference:

P.Grosche, F.Sirockin, A.Mac Sweeney, P.Ramage, P.Erbel, S.Melkko, A.Bernardi, N.Hughes, D.Ellis, K.D.Combrink, N.Jarousse, E.Altmann. Structure-Based Design and Optimization of Potent Inhibitors of the Adenoviral Protease. Bioorg.Med.Chem.Lett. V. 25 438 2015.
ISSN: ESSN 1464-3405
PubMed: 25571794
DOI: 10.1016/J.BMCL.2014.12.057
Page generated: Fri Jul 26 03:08:24 2024

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