Chlorine in PDB 5e0j: 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor

Enzymatic activity of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor

All present enzymatic activity of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor:
3.4.22.66;

Protein crystallography data

The structure of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor, PDB code: 5e0j was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, P.M.Weerawarna, Y.Kim, A.C.G.Kankanamalage, V.C.Damalanka, G.H.Lushington, K.R.Alliston, K.-O.Chang, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.96 / 1.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.666, 37.159, 61.859, 90.00, 110.04, 90.00
R / Rfree (%) 13.7 / 16.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor (pdb code 5e0j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor, PDB code: 5e0j:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5e0j

Go back to Chlorine Binding Sites List in 5e0j
Chlorine binding site 1 out of 3 in the 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:19.1
occ:1.00
 O A:HOH455 3.0 36.9 1.0
OG1 A:THR4 3.1 25.1 1.0
NH2 A:ARG8 3.2 14.2 1.0
NE A:ARG8 3.3 12.5 1.0
O A:HOH413 3.6 20.3 1.0
N A:LEU5 3.6 16.4 1.0
CB A:THR4 3.6 22.5 1.0
CZ A:ARG8 3.7 12.6 1.0
C A:THR4 3.8 17.9 1.0
CA A:LEU5 3.9 16.5 1.0
O A:THR4 4.0 18.5 1.0
CD1 A:LEU5 4.2 23.0 1.0
CB A:LEU5 4.3 17.4 1.0
CA A:THR4 4.3 19.6 1.0
CD A:ARG8 4.5 12.0 1.0
OG1 A:THR69 4.6 25.1 1.0
CG A:LEU5 4.9 19.5 1.0
CG A:PRO2 4.9 34.8 1.0
CG2 A:THR4 4.9 22.8 1.0

Chlorine binding site 2 out of 3 in 5e0j

Go back to Chlorine Binding Sites List in 5e0j
Chlorine binding site 2 out of 3 in the 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:25.1
occ:1.00
 O A:HOH461 2.6 40.9 1.0
O A:HOH376 3.0 15.7 1.0
O A:HOH452 3.2 27.5 1.0
CG A:GLN51 3.7 15.4 1.0
O A:HOH401 3.8 25.7 1.0
O A:HOH410 4.0 27.5 1.0
O A:GLN51 4.1 15.4 1.0
CD A:GLN51 4.2 15.6 1.0
O A:HOH323 4.2 24.9 1.0
NE2 A:GLN51 4.2 15.6 1.0
C A:GLN51 4.3 13.8 1.0
CA A:ALA52 4.4 14.5 1.0
N A:ALA52 4.4 14.0 1.0
CB A:GLN51 4.5 15.1 1.0
CG2 A:THR29 4.6 13.1 1.0
OE1 A:GLN51 5.0 16.5 1.0

Chlorine binding site 3 out of 3 in 5e0j

Go back to Chlorine Binding Sites List in 5e0j
Chlorine binding site 3 out of 3 in the 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.20 A Resolution Structure of Norovirus 3CL Protease in Complex with A Triazole-Based Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:44.6
occ:1.00
 O A:HOH377 2.9 33.4 1.0
O A:HOH430 3.0 20.4 1.0
N A:GLY13 3.4 15.1 1.0
CD1 A:PHE12 3.8 16.1 1.0
O A:HOH469 3.9 43.8 1.0
CA A:PHE12 4.1 14.0 1.0
CE1 A:PHE12 4.2 18.0 1.0
C A:PHE12 4.3 14.4 1.0
CA A:GLY13 4.3 16.2 1.0
O A:HOH337 4.4 27.8 1.0
CG A:PHE12 4.6 14.6 1.0
O A:LYS11 4.8 15.3 1.0
CG A:PRO33 4.9 20.3 1.0
CB A:PHE12 4.9 14.8 1.0
CE1 A:PHE40 4.9 12.8 1.0

Reference:

P.M.Weerawarna, Y.Kim, A.C.Galasiti Kankanamalage, V.C.Damalanka, G.H.Lushington, K.R.Alliston, N.Mehzabeen, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Structure-Based Design and Synthesis of Triazole-Based Macrocyclic Inhibitors of Norovirus Protease: Structural, Biochemical, Spectroscopic, and Antiviral Studies. Eur.J.Med.Chem. V. 119 300 2016.
ISSN: ISSN 0223-5234
PubMed: 27235842
DOI: 10.1016/J.EJMECH.2016.04.013
Page generated: Sat Dec 12 11:40:10 2020

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