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Bromine in PDB 7en9: Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02

Enzymatic activity of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02, PDB code: 7en9 was solved by N.Hou, C.Peng, Q.Hu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.68 / 1.90
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 54.361, 80.319, 87.281, 90, 96.96, 90
R / Rfree (%) 19.5 / 23.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02 (pdb code 7en9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02, PDB code: 7en9:

Bromine binding site 1 out of 1 in 7en9

Go back to Bromine Binding Sites List in 7en9
Bromine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non- Covalent Inhibitor Wu-02 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:31.0
occ:1.00
 BR1 A:J7O401 0.0 31.0 1.0
C5 A:J7O401 1.9 23.8 1.0
C6 A:J7O401 2.8 27.3 1.0
C4 A:J7O401 2.8 19.7 1.0
O A:HOH601 3.6 27.1 1.0
O A:THR190 3.7 31.8 1.0
NE2 A:GLN192 3.7 20.4 1.0
O A:HOH682 3.7 27.8 1.0
CG A:GLN192 3.7 22.3 1.0
NE2 A:GLN189 4.0 29.1 1.0
CD A:GLN192 4.1 22.1 1.0
C7 A:J7O401 4.1 30.1 1.0
C3 A:J7O401 4.1 23.9 1.0
O A:ARG188 4.2 20.6 1.0
CD2 A:LEU167 4.2 21.9 1.0
CE A:MET165 4.3 22.5 1.0
O A:GLN192 4.5 38.5 1.0
OE1 A:GLN189 4.5 27.3 1.0
CD A:GLN189 4.5 31.4 1.0
N A:THR190 4.5 28.2 1.0
C8 A:J7O401 4.6 27.3 1.0
C A:THR190 4.8 31.6 1.0
O A:HOH532 4.8 23.1 1.0
CA A:GLN189 4.9 26.7 1.0
CD A:PRO168 4.9 23.4 1.0
O A:GLU166 4.9 18.1 1.0
N A:GLN192 4.9 31.7 1.0

Reference:

N.Hou, C.Peng, Q.Hu. Crystal Structure of Sars-Cov-2 3CLPRO in Complex with the Non-Covalent Inhibitor Wu-02 To Be Published.
Page generated: Thu Jul 11 03:46:14 2024

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