Chlorine in PDB 6w5k: 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G

All present enzymatic activity of 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G:
2.7.7.48; 3.4.22.66; 3.6.1.15;

The structure of 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G, PDB code: 6w5k 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)	37.64 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	37.697, 124.899, 64.137, 90.00, 93.09, 90.00
R / Rfree (%)	22.2 / 28.8

The binding sites of Chlorine atom in the 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G (pdb code 6w5k). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G, PDB code: 6w5k:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:38.2 occ:1.00 CL3 B:TKV201 0.0 38.2 1.0 C29 B:TKV201 1.8 22.2 1.0 C28 B:TKV201 2.7 20.7 1.0 C31 B:TKV201 2.8 28.1 1.0 CG2 B:VAL168 3.7 22.7 1.0 C B:ALA160 3.8 26.7 1.0 O B:ALA160 3.8 19.5 1.0 CG2 B:THR161 3.9 22.3 1.0 N B:THR161 4.0 24.0 1.0 C27 B:TKV201 4.0 25.2 1.0 C32 B:TKV201 4.1 25.3 1.0 CB B:ALA159 4.1 21.9 1.0 CD1 B:ILE109 4.1 30.5 1.0 CA B:THR161 4.3 30.2 1.0 CA B:ALA160 4.4 28.2 1.0 N B:ALA160 4.4 23.2 1.0 C33 B:TKV201 4.6 27.1 1.0 CB B:VAL168 4.7 23.4 1.0 C B:ALA159 4.7 15.9 1.0 CB B:THR161 4.8 20.8 1.0

Chlorine binding site 2 out of 2 in the 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.95 A Resolution Structure of Norovirus 3CL Protease in Complex with Inhibitor 5G within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:70.9 occ:1.00 CL3 D:TKV201 0.0 70.9 1.0 C29 D:TKV201 1.8 43.9 1.0 C28 D:TKV201 2.8 43.7 1.0 C31 D:TKV201 2.8 32.3 1.0 CG2 D:VAL168 3.4 30.4 1.0 C27 D:TKV201 4.1 41.4 1.0 C32 D:TKV201 4.1 34.5 1.0 CB D:ALA159 4.1 23.0 1.0 CD1 D:ILE109 4.2 26.9 1.0 C D:ALA160 4.2 39.9 1.0 CG2 D:THR161 4.2 54.3 1.0 N D:ALA160 4.3 25.6 1.0 O D:ALA160 4.3 31.8 1.0 N D:THR161 4.4 47.3 1.0 CB D:VAL168 4.5 29.5 1.0 CA D:ALA160 4.5 32.1 1.0 C33 D:TKV201 4.6 40.8 1.0 C D:ALA159 4.7 20.9 1.0 CA D:THR161 4.7 57.2 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