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Chlorine in PDB 4pie: Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor

Enzymatic activity of Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor

All present enzymatic activity of Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor:
3.4.22.39;

Protein crystallography data

The structure of Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor, PDB code: 4pie was solved by A.Mac Sweeney, P.Grosche, D.Ellis, C.Combrink, C.Erbel, N.Hughes, F.Sirockin, S.Melkko, A.Bernardi, P.Ramage, N.Jarousse, E.Altmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.53 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.312, 44.437, 98.921, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 26

Other elements in 4pie:

The structure of Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor (pdb code 4pie). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile Inhibitor, PDB code: 4pie:

Chlorine binding site 1 out of 1 in 4pie

Go back to Chlorine Binding Sites List in 4pie
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Adenovirus 2 Protease A Substrate Based Nitrile 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 2 Protease A Substrate Based Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:40.2
occ:1.00
 CL1 A:3FO301 0.0 40.2 1.0
C4 A:3FO301 1.7 31.2 1.0
C5 A:3FO301 2.7 32.8 1.0
C3 A:3FO301 2.7 31.6 1.0
O A:ALA46 3.1 25.7 1.0
CG A:ASN44 3.4 24.9 1.0
O A:GLY47 3.4 26.8 1.0
CB A:ASN44 3.4 22.2 1.0
CB A:ASP26 3.5 26.6 1.0
C A:GLY47 3.5 28.1 1.0
CA A:GLY52 3.6 28.2 1.0
CA A:ARG48 3.6 32.2 1.0
N A:ARG48 3.7 28.7 1.0
ND2 A:ASN44 3.8 20.4 1.0
OD1 A:ASN44 3.8 22.0 1.0
C A:ALA46 3.8 25.4 1.0
C6 A:3FO301 3.9 31.5 1.0
C2 A:3FO301 4.0 32.7 1.0
CA A:ASP26 4.0 26.1 1.0
N A:GLY52 4.1 28.2 1.0
CG A:ARG48 4.2 38.5 1.0
CA A:GLY47 4.3 26.0 1.0
N A:GLY47 4.4 26.2 1.0
C1 A:3FO301 4.4 33.4 1.0
CB A:ARG48 4.5 34.6 1.0
CB A:ALA46 4.7 23.8 1.0
C A:ARG48 4.7 33.0 1.0
CA A:ALA46 4.7 25.4 1.0
C A:GLY51 4.8 30.3 1.0
CA A:ASN44 4.9 22.3 1.0
O A:ARG48 4.9 33.0 1.0
C A:GLY52 4.9 28.2 1.0
CG A:ASP26 4.9 28.8 1.0
N A:ALA46 4.9 23.1 1.0
N A:ASP26 5.0 25.9 1.0

Reference:

A.Mac Sweeney, P.Grosche, D.Ellis, K.Combrink, P.Erbel, N.Hughes, F.Sirockin, S.Melkko, A.Bernardi, P.Ramage, N.Jarousse, E.Altmann. Discovery and Structure-Based Optimization of Adenain Inhibitors. Acs Med.Chem.Lett. V. 5 937 2014.
ISSN: ISSN 1948-5875
PubMed: 25147618
DOI: 10.1021/ML500224T
Page generated: Thu Jul 25 23:58:52 2024

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