Chlorine in PDB 5tg1: 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

Enzymatic activity of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)

All present enzymatic activity of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer):
3.4.22.66;

Protein crystallography data

The structure of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer), PDB code: 5tg1 was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, V.C.Damalanka, Y.Kim, A.C.G.Kankanamalage, 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) 31.83 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.397, 36.495, 61.474, 90.00, 112.50, 90.00
R / Rfree (%) 14.3 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) (pdb code 5tg1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer), PDB code: 5tg1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5tg1

Go back to Chlorine Binding Sites List in 5tg1
Chlorine binding site 1 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:23.8
occ:1.00
 O A:HOH355 3.0 28.9 1.0
O A:HOH331 3.0 22.5 1.0
N A:LEU113 3.4 18.3 1.0
NH1 A:ARG112 3.6 32.2 1.0
CD A:ARG112 3.8 24.2 1.0
CA A:ARG112 4.0 18.8 1.0
CB A:LEU113 4.0 19.3 1.0
C A:ARG112 4.2 18.7 1.0
CA A:LEU113 4.3 17.5 1.0
O A:GLY111 4.3 27.3 1.0
O A:HOH334 4.6 24.9 1.0
CZ A:ARG112 4.6 31.4 1.0
CB A:ARG112 4.6 18.4 1.0
NE A:ARG112 4.7 28.3 1.0
O A:HOH386 4.7 15.0 1.0
O A:LEU113 4.7 18.4 1.0
CG A:ARG112 4.8 21.3 1.0

Chlorine binding site 2 out of 3 in 5tg1

Go back to Chlorine Binding Sites List in 5tg1
Chlorine binding site 2 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:24.0
occ:1.00
 NE A:ARG8 3.3 10.8 1.0
NH2 A:ARG8 3.3 12.9 1.0
OG1 A:THR4 3.4 39.4 1.0
O A:HOH398 3.5 21.5 1.0
N A:LEU5 3.6 20.4 1.0
CZ A:ARG8 3.7 11.2 1.0
CA A:LEU5 3.8 18.5 1.0
C A:THR4 3.9 24.7 1.0
CB A:THR4 3.9 36.7 1.0
O A:THR4 4.3 23.4 1.0
CB A:LEU5 4.3 22.7 1.0
CD A:ARG8 4.4 9.9 1.0
CA A:THR4 4.6 31.7 1.0
OG1 A:THR69 4.6 17.6 1.0
CD1 A:LEU5 4.7 25.2 1.0

Chlorine binding site 3 out of 3 in 5tg1

Go back to Chlorine Binding Sites List in 5tg1
Chlorine binding site 3 out of 3 in the 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.40 A Resolution Structure of Norovirus 3CL Protease in Complex with the A M-Chlorophenyl Substituted Macrocyclic Inhibitor (17-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:31.1
occ:1.00
 CL32 A:V56203 0.0 31.1 1.0
C31 A:V56203 1.8 27.6 1.0
C33 A:V56203 2.7 25.2 1.0
C30 A:V56203 2.8 27.6 1.0
CG2 A:VAL168 3.7 18.9 1.0
CG2 A:THR161 3.9 28.3 1.0
C27 A:V56203 4.0 25.5 1.0
C29 A:V56203 4.0 26.7 1.0
CG2 A:THR166 4.2 29.1 1.0
CB A:ALA159 4.3 14.6 1.0
N A:ALA160 4.3 15.7 1.0
N A:THR161 4.4 21.2 1.0
CD1 A:ILE109 4.4 20.8 1.0
C A:ALA160 4.4 19.0 1.0
CA A:ALA160 4.4 17.4 1.0
C28 A:V56203 4.5 26.1 1.0
C A:ALA159 4.6 14.0 1.0
O A:THR166 4.7 21.0 1.0
CB A:VAL168 4.9 17.2 1.0
CB A:THR166 4.9 27.5 1.0
O A:ALA160 4.9 19.4 1.0
CA A:THR161 5.0 25.4 1.0
O A:ALA159 5.0 13.6 1.0

Reference:

V.C.Damalanka, Y.Kim, A.C.Galasiti Kankanamalage, G.H.Lushington, N.Mehzabeen, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Design, Synthesis, and Evaluation of A Novel Series of Macrocyclic Inhibitors of Norovirus 3CL Protease. Eur J Med Chem V. 127 41 2016.
ISSN: ISSN 1768-3254
PubMed: 28038326
DOI: 10.1016/J.EJMECH.2016.12.033
Page generated: Sat Dec 12 12:28:24 2020

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