Chlorine in PDB 6w5j: 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D

All present enzymatic activity of 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D:
3.4.22.66;

The structure of 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D, PDB code: 6w5j 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)	33.88 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.469, 34.986, 111.473, 90.00, 97.60, 90.00
R / Rfree (%)	19.8 / 24.6

The binding sites of Chlorine atom in the 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D (pdb code 6w5j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D, PDB code: 6w5j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:62.3 occ:1.00 CL3 A:TKS201 0.0 62.3 1.0 C32 A:TKS201 1.8 52.1 1.0 C31 A:TKS201 2.7 53.1 1.0 C34 A:TKS201 2.8 51.6 1.0 C A:ALA160 3.7 40.6 1.0 O A:ALA160 3.8 37.3 1.0 CG2 A:VAL168 3.8 36.2 1.0 N A:ALA160 3.9 33.6 1.0 CB A:ALA159 3.9 34.7 1.0 N A:THR161 4.0 44.1 1.0 CA A:ALA160 4.0 33.7 1.0 C30 A:TKS201 4.1 54.1 1.0 C35 A:TKS201 4.1 50.3 1.0 C A:ALA159 4.4 29.3 1.0 CA A:THR161 4.5 49.7 1.0 C36 A:TKS201 4.6 54.2 1.0 CG2 A:THR161 4.6 45.0 1.0 CG2 A:ILE109 4.8 47.9 1.0 CD1 A:ILE109 4.8 50.4 1.0 CG1 A:ILE109 4.8 48.4 1.0 CB A:VAL168 4.9 32.7 1.0 CA A:ALA159 4.9 31.7 1.0 O A:ALA159 4.9 29.8 1.0

Chlorine binding site 2 out of 2 in the 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.85 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 7D within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:76.3 occ:1.00 CL3 B:TKS201 0.0 76.3 1.0 C32 B:TKS201 1.8 71.5 1.0 C31 B:TKS201 2.8 65.5 1.0 C34 B:TKS201 2.8 75.8 1.0 CG2 B:THR161 3.8 48.0 1.0 CG2 B:VAL168 3.9 45.4 1.0 O B:ALA160 3.9 50.8 1.0 C35 B:TKS201 4.0 76.5 1.0 C30 B:TKS201 4.0 65.8 1.0 CB B:ALA159 4.2 35.3 1.0 CD1 B:ILE109 4.2 57.8 1.0 C B:ALA160 4.3 51.0 1.0 CG1 B:ILE109 4.5 66.2 1.0 N B:ALA160 4.5 33.2 1.0 C36 B:TKS201 4.6 73.4 1.0 CG2 B:ILE109 4.7 64.6 1.0 CA B:ALA160 4.7 37.9 1.0 CB B:VAL168 4.8 44.0 1.0 C B:ALA159 4.8 35.4 1.0 N B:THR161 4.9 63.9 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