Chlorine in PDB 8uia: Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A

Enzymatic activity of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A

All present enzymatic activity of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A:
3.4.22.69;

Protein crystallography data

The structure of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A, PDB code: 8uia was solved by N.O.Concha, S.P.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.90 / 1.75
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.655, 99.263, 103.092, 90, 90, 90
R / Rfree (%) 17.1 / 19.4

Other elements in 8uia:

The structure of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A (pdb code 8uia). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A, PDB code: 8uia:

Chlorine binding site 1 out of 1 in 8uia

Go back to Chlorine Binding Sites List in 8uia
Chlorine binding site 1 out of 1 in the Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars Cov-2 3CL Protease in Complex with GSK4365097A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:13.1
occ:1.00
 O A:HOH696 3.1 22.6 1.0
NE2 A:GLN110 3.2 14.2 1.0
N A:GLN107 3.3 10.2 1.0
CA A:ILE106 3.7 10.9 1.0
CB A:ILE106 3.8 11.3 1.0
CG A:GLN110 3.9 10.9 1.0
CB A:GLN110 3.9 9.7 1.0
CB A:GLN107 4.0 17.8 1.0
C A:ILE106 4.0 14.1 1.0
CD A:GLN110 4.1 13.4 1.0
CG2 A:ILE106 4.2 12.1 1.0
CA A:GLN107 4.2 15.5 1.0
CG A:GLN107 4.3 19.6 1.0
O A:HOH520 4.4 26.6 1.0
O A:GLN107 4.6 13.7 1.0
O A:ARG105 4.8 17.1 1.0
C A:GLN107 4.9 14.1 1.0
N A:ILE106 5.0 12.2 1.0

Reference:

L.S.Barton, J.F.Callahan, J.Cantizani, N.O.Concha, I.Cotillo Torrejon, N.C.Goodwin, A.Joshi-Pangu, T.J.Kiesow, J.J.Mcatee, M.Mellinger, C.J.Nixon, L.Padron-Barthe, J.R.Patterson, N.D.Pearson, J.J.Pouliot, A.R.Rendina, A.Buitrago Santanilla, J.L.Schneck, O.Sanz, R.K.Thalji, P.Ward, S.P.Williams, B.W.King. Exploration of the P1 Residue in 3CL Protease Inhibitors Leading to the Discovery of A 2-Tetrahydrofuran P1 Replacement. Bioorg.Med.Chem. V. 100 17618 2024.
ISSN: ESSN 1464-3391
PubMed: 38309201
DOI: 10.1016/J.BMC.2024.117618
Page generated: Tue Jul 30 13:15:48 2024

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