Atomistry » Chlorine » PDB 5da3-5dif » 5dg6
Atomistry »
  Chlorine »
    PDB 5da3-5dif »
      5dg6 »

Chlorine in PDB 5dg6: 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor

Enzymatic activity of 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor

All present enzymatic activity of 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor:
3.4.22.66;

Protein crystallography data

The structure of 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor, PDB code: 5dg6 was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, V.C.Damalanka, Y.Kim, K.R.Alliston, P.M.Weerawarna, A.C.G.Kankanamalage, G.H.Lushington, 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) 35.90 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 37.686, 67.113, 127.471, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 27.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor (pdb code 5dg6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor, PDB code: 5dg6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5dg6

Go back to Chlorine Binding Sites List in 5dg6
Chlorine binding site 1 out of 3 in the 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable 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 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:28.9
occ:1.00
 NE A:ARG8 3.2 26.3 1.0
NH2 A:ARG8 3.3 29.9 1.0
O A:HOH309 3.4 34.0 1.0
CZ A:ARG8 3.7 27.1 1.0
N A:LEU5 3.8 22.1 1.0
CG2 A:THR4 3.8 26.4 1.0
CB A:THR4 3.9 23.4 1.0
CA A:LEU5 3.9 23.9 1.0
C A:THR4 3.9 23.6 1.0
CB A:LEU5 4.2 26.1 1.0
O A:THR4 4.2 21.3 1.0
CD A:ARG8 4.3 24.3 1.0
CD1 A:LEU5 4.5 24.5 1.0
CA A:THR4 4.6 22.4 1.0
OG1 A:THR69 4.8 51.8 1.0
CG A:LEU5 4.9 28.8 1.0

Chlorine binding site 2 out of 3 in 5dg6

Go back to Chlorine Binding Sites List in 5dg6
Chlorine binding site 2 out of 3 in the 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable 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 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:18.3
occ:1.00
 CL B:CL201 2.9 18.0 1.0
O B:HOH319 3.0 26.2 1.0
NZ A:LYS88 3.2 15.8 1.0
CA A:SER7 3.5 15.5 1.0
N A:SER7 3.6 21.7 1.0
C A:TRP6 3.8 15.5 1.0
CE A:LYS88 3.8 20.8 1.0
O A:TRP6 3.9 14.3 1.0
CB A:SER7 3.9 25.0 1.0
CD2 B:LEU94 4.0 21.6 1.0
CB A:TRP6 4.1 21.5 1.0
NZ B:LYS88 4.2 21.9 1.0
CE B:LYS88 4.3 15.1 1.0
CD1 B:LEU94 4.5 21.8 1.0
O A:PRO3 4.5 23.8 1.0
CG B:LEU94 4.6 22.5 1.0
CA A:TRP6 4.6 18.3 1.0
C A:SER7 4.8 15.5 1.0
O B:HOH323 4.9 30.5 1.0
O A:HOH320 4.9 23.4 1.0
O A:HOH321 4.9 26.7 1.0

Chlorine binding site 3 out of 3 in 5dg6

Go back to Chlorine Binding Sites List in 5dg6
Chlorine binding site 3 out of 3 in the 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable 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 2.35A Resolution Structure of Norovirus 3CL Protease in Complex An Oxadiazole-Based, Cell Permeable Macrocyclic (21-Mer) Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:18.0
occ:1.00
 O A:HOH320 2.9 23.4 1.0
CL A:CL202 2.9 18.3 1.0
NZ B:LYS88 2.9 21.9 1.0
CA B:SER7 3.4 17.9 1.0
N B:SER7 3.5 18.3 1.0
CE B:LYS88 3.7 15.1 1.0
C B:TRP6 3.7 15.1 1.0
O B:TRP6 3.7 14.7 1.0
CB B:SER7 3.9 18.9 1.0
CD2 A:LEU94 4.1 21.6 1.0
CB B:TRP6 4.1 16.9 1.0
CE A:LYS88 4.2 20.8 1.0
NZ A:LYS88 4.4 15.8 1.0
CA B:TRP6 4.6 19.6 1.0
O B:PRO3 4.6 19.7 1.0
C B:SER7 4.6 21.6 1.0
CD1 A:LEU94 4.7 20.8 1.0
O A:HOH331 4.7 28.0 1.0
CG A:LEU94 4.7 25.2 1.0
O B:HOH319 4.8 26.2 1.0
O A:GLY92 4.9 26.8 1.0

Reference:

V.C.Damalanka, Y.Kim, K.R.Alliston, P.M.Weerawarna, A.C.Galasiti Kankanamalage, G.H.Lushington, N.Mehzabeen, K.P.Battaile, S.Lovell, K.O.Chang, W.C.Groutas. Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease. J.Med.Chem. V. 59 1899 2016.
ISSN: ISSN 0022-2623
PubMed: 26823007
DOI: 10.1021/ACS.JMEDCHEM.5B01464
Page generated: Fri Jul 26 06:42:23 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy