Atomistry » Bromine » PDB 8c33-8e6t » 8dic
Atomistry »
  Bromine »
    PDB 8c33-8e6t »
      8dic »

Bromine in PDB 8dic: Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

Enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors

All present enzymatic activity of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors:
3.4.22.69;

Protein crystallography data

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8dic was solved by I.Singh, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.46 / 2.09
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 44.346, 53.814, 115.824, 90, 100.46, 90
R / Rfree (%) 22.5 / 28.2

Other elements in 8dic:

The structure of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors (pdb code 8dic). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors, PDB code: 8dic:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 8dic

Go back to Bromine Binding Sites List in 8dic
Bromine binding site 1 out of 4 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:72.0
occ:0.36
 BR11 A:TNI401 0.0 72.0 0.4
C10 A:TNI401 1.9 58.1 1.0
C09 A:TNI401 2.7 65.8 1.0
C12 A:TNI401 2.9 51.4 1.0
O A:THR26 3.5 45.6 1.0
N A:THR26 3.7 43.3 1.0
CG2 A:THR25 3.7 46.6 1.0
C08 A:TNI401 4.0 62.2 1.0
CA A:THR25 4.0 52.5 1.0
N13 A:TNI401 4.1 57.5 1.0
C A:THR26 4.3 42.3 1.0
CB A:THR25 4.3 52.6 1.0
C A:THR25 4.3 45.9 1.0
C14 A:TNI401 4.5 57.2 1.0
OG1 A:THR25 4.6 52.9 1.0
CA A:THR26 4.6 42.5 1.0
O A:THR24 4.7 65.2 1.0

Bromine binding site 2 out of 4 in 8dic

Go back to Bromine Binding Sites List in 8dic
Bromine binding site 2 out of 4 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:64.8
occ:0.24
 BR19 A:TNI401 0.0 64.8 0.2
C18 A:TNI401 2.0 63.2 1.0
C17 A:TNI401 2.7 64.3 1.0
N A:GLU166 3.2 39.6 1.0
C02 A:TNI401 3.3 60.5 1.0
CB A:MET165 3.3 43.2 1.0
CA A:MET165 3.4 36.0 1.0
C A:MET165 3.8 35.5 1.0
O A:GLU166 3.9 39.9 1.0
C05 A:TNI401 4.0 61.8 1.0
CA A:GLU166 4.2 43.3 1.0
CL01 A:TNI401 4.2 65.1 1.0
C A:GLU166 4.4 39.5 1.0
C03 A:TNI401 4.4 55.6 1.0
O A:HIS164 4.5 33.8 1.0
CB A:GLU166 4.5 39.9 1.0
N A:MET165 4.7 33.7 1.0
CG A:MET165 4.8 40.3 1.0
C04 A:TNI401 4.8 56.1 1.0
O A:HOH502 4.8 39.2 1.0
O07 A:TNI401 4.9 60.4 1.0
C06 A:TNI401 4.9 61.1 1.0
CE A:MET165 4.9 42.1 1.0

Bromine binding site 3 out of 4 in 8dic

Go back to Bromine Binding Sites List in 8dic
Bromine binding site 3 out of 4 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:80.2
occ:0.42
 BR11 B:TNI401 0.0 80.2 0.4
C10 B:TNI401 1.9 63.3 1.0
O B:THR26 2.8 47.0 1.0
C12 B:TNI401 2.9 61.3 1.0
C09 B:TNI401 2.9 66.2 1.0
N B:THR26 3.5 59.0 1.0
C B:THR26 3.8 56.6 1.0
CG2 B:THR25 4.1 56.5 1.0
CA B:THR25 4.1 67.1 1.0
N13 B:TNI401 4.1 58.5 1.0
C08 B:TNI401 4.2 66.0 1.0
CA B:THR26 4.3 57.7 1.0
C B:THR25 4.3 62.5 1.0
CB B:THR25 4.6 65.5 1.0
C14 B:TNI401 4.7 63.8 1.0
ND2 B:ASN142 4.7 52.4 1.0
OG1 B:THR26 4.8 59.8 1.0
OG1 B:THR25 4.8 67.9 1.0
N B:LEU27 4.9 50.7 1.0

Bromine binding site 4 out of 4 in 8dic

Go back to Bromine Binding Sites List in 8dic
Bromine binding site 4 out of 4 in the Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:71.2
occ:0.18
 BR19 B:TNI401 0.0 71.2 0.2
C18 B:TNI401 1.9 60.6 1.0
CB B:MET165 2.4 40.8 1.0
C17 B:TNI401 2.9 60.8 1.0
C02 B:TNI401 2.9 58.5 1.0
N B:GLU166 3.0 46.3 1.0
CA B:MET165 3.0 41.6 1.0
CL01 B:TNI401 3.3 57.9 1.0
C B:MET165 3.4 40.7 1.0
O B:GLU166 3.5 44.9 1.0
CE B:MET165 3.7 54.6 1.0
CG B:MET165 3.8 45.1 1.0
CA B:GLU166 4.1 45.4 1.0
C B:GLU166 4.1 43.2 1.0
C05 B:TNI401 4.2 61.1 1.0
C03 B:TNI401 4.2 58.9 1.0
O B:HIS164 4.2 40.9 1.0
N B:MET165 4.3 35.8 1.0
SD B:MET165 4.5 63.2 1.0
O B:MET165 4.5 43.2 1.0
CB B:GLU166 4.6 43.7 1.0
C04 B:TNI401 4.7 61.2 1.0
C B:HIS164 4.7 38.7 1.0
OE1 B:GLU166 4.9 47.4 1.0

Reference:

E.A.Fink, C.Bardine, S.Gahbauer, I.Singh, K.White, S.Gu, X.Wan, B.Ary, I.Glenn, J.O'connell Iii, H.O.Donnell, P.Fajtova, J.Lyu, S.Vigneron, N.Young, C.Cohort, I.S.Kondratov, A.O.Donoghue, Y.Moroz, J.Taunton, A.Renslo, J.J.Irwin, A.G.Sastre, B.K.Shoichet, C.S.Craik. Virtual Screening For Novel Sars-Cov-2 Main Protease Non-Covalent and Covalent Inhibitors To Be Published.
Page generated: Thu Jul 11 05:03:07 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