Chlorine in PDB 6w5l: 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G

All present enzymatic activity of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G, PDB code: 6w5l was solved by S.Lovell, M.M.Kashipathy, K.P.Battaile, A.D.Rathnayake, Y.Kim, 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)	36.21 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.435, 37.859, 115.535, 91.65, 96.44, 95.44
R / Rfree (%)	20.4 / 26.7

The binding sites of Chlorine atom in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G (pdb code 6w5l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G, PDB code: 6w5l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:67.9 occ:1.00 CL30 A:T0D201 0.0 67.9 1.0 C29 A:T0D201 1.8 46.1 1.0 C28 A:T0D201 2.8 50.2 1.0 C31 A:T0D201 2.8 45.6 1.0 CG2 A:VAL168 3.7 45.8 1.0 C27 A:T0D201 4.1 49.1 1.0 C32 A:T0D201 4.1 49.5 1.0 CG2 A:THR161 4.2 49.1 1.0 C A:ALA160 4.2 44.3 1.0 N A:THR161 4.3 37.0 1.0 CD1 A:ILE109 4.3 41.2 1.0 CB A:ALA159 4.3 41.1 1.0 O A:ALA160 4.5 47.8 1.0 CB A:VAL168 4.5 40.4 1.0 N A:ALA160 4.6 40.5 1.0 CA A:ALA160 4.6 44.3 1.0 C33 A:T0D201 4.6 51.8 1.0 CA A:THR161 4.6 46.4 1.0 C A:ALA159 4.8 36.9 1.0 CG1 A:ILE109 4.8 48.2 1.0

Chlorine binding site 2 out of 4 in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:71.2 occ:1.00 CL30 B:T0D201 0.0 71.2 1.0 C29 B:T0D201 1.8 61.7 1.0 C31 B:T0D201 2.8 60.0 1.0 C28 B:T0D201 2.8 62.8 1.0 CG2 B:VAL168 3.9 54.1 1.0 CB B:ALA159 3.9 42.2 1.0 C B:ALA160 4.0 57.7 1.0 O B:ALA160 4.0 55.5 1.0 C32 B:T0D201 4.1 62.6 1.0 CD1 B:ILE109 4.1 53.4 1.0 C27 B:T0D201 4.1 66.9 1.0 N B:ALA160 4.2 50.4 1.0 N B:THR161 4.3 57.5 1.0 CA B:ALA160 4.3 48.7 1.0 C B:ALA159 4.5 42.7 1.0 CG2 B:THR161 4.5 55.9 1.0 CB B:VAL168 4.6 44.5 1.0 C33 B:T0D201 4.6 60.7 1.0 CG1 B:ILE109 4.7 56.7 1.0 CA B:THR161 4.7 67.3 1.0 CG2 B:ILE109 4.8 52.5 1.0 CA B:ALA159 4.9 42.2 1.0 O B:ALA159 5.0 43.0 1.0

Chlorine binding site 3 out of 4 in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:75.3 occ:1.00 CL30 C:T0D201 0.0 75.3 1.0 C29 C:T0D201 1.8 67.2 1.0 C31 C:T0D201 2.8 58.6 1.0 C28 C:T0D201 2.8 67.5 1.0 CG2 C:VAL168 3.8 53.8 1.0 O C:ALA160 4.1 56.6 1.0 C C:ALA160 4.1 60.8 1.0 C32 C:T0D201 4.1 62.4 1.0 C27 C:T0D201 4.1 65.8 1.0 O C:HOH317 4.2 55.0 1.0 CD1 C:ILE109 4.3 50.2 1.0 N C:THR161 4.4 60.2 1.0 CA C:ALA160 4.5 49.6 1.0 C33 C:T0D201 4.6 64.7 1.0 CG2 C:THR161 4.6 60.8 1.0 N C:ALA160 4.6 43.8 1.0 CB C:ALA159 4.8 50.4 1.0 CA C:THR161 4.8 68.8 1.0 CB C:VAL168 4.9 50.8 1.0 O C:THR166 5.0 55.6 1.0

Chlorine binding site 4 out of 4 in the 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 2.1 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7G within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:63.0 occ:1.00 CL30 D:T0D201 0.0 63.0 1.0 C29 D:T0D201 1.8 50.9 1.0 C28 D:T0D201 2.8 39.6 1.0 C31 D:T0D201 2.8 53.4 1.0 CG2 D:VAL168 3.5 43.0 1.0 CE D:MET107 3.9 52.3 1.0 C D:ALA160 4.0 41.6 1.0 N D:THR161 4.1 42.9 1.0 C32 D:T0D201 4.1 48.5 1.0 C27 D:T0D201 4.1 38.4 1.0 CB D:ALA159 4.1 38.9 1.0 O D:ALA160 4.1 43.5 1.0 CG2 D:THR161 4.2 46.4 1.0 CD1 D:ILE109 4.3 44.1 1.0 N D:ALA160 4.3 34.3 1.0 CA D:ALA160 4.4 42.6 1.0 CB D:VAL168 4.4 37.4 1.0 CA D:THR161 4.5 46.2 1.0 C33 D:T0D201 4.6 46.0 1.0 C D:ALA159 4.6 31.8 1.0 CG1 D:ILE109 4.9 45.6 1.0

A.D.Rathnayake, Y.Kim, C.S.Dampalla, H.N.Nguyen, A.M.Jesri, M.M.Kashipathy, G.H.Lushington, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. J.Med.Chem. V. 63 11945 2020.
ISSN: ISSN 0022-2623
PubMed: 32945669
DOI: 10.1021/ACS.JMEDCHEM.0C01252