Structure of IDP52003

Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor

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CSGID target
IDP52003 
PDB Id
7SGU (NCBI MMDB) 
Authors
Osipiuk, J., Tesar, C., Endres, M., Lisnyak, V., Maki, S., Taylor, C., Zhang, Y., Zhou, Z., Azizi, S.A., Jones, K., Kathayat, R., Snyder, S.A., Dickinson, B.C., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID) 
Responsible person
Jerzy Osipiuk 
Responsible lab
Argonne National Laboratory 
Deposition Date
Oct 07, 2021 
Release Date
 

Annotation

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Ligands

Ligand code Name Ligand type
N08 unknown biological
ZN zinc biological
CL chloride crystallization
FMT formate crystallization

Structure information

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Unit cell parameters

Space Group
P 32 2 1  
Unit Cell

a=85.08Å, b=85.08Å, c=132.55Å
α=90.00, β=90.00, γ=120.00 
Solvent content
 
Matthews coefficient
 

Refinement

Data for the highest resolution shell is in parentheses.
Resolution range
42.57-1.79Å (1.83-1.79Å)  
Rall(%)
16.8 
Rwork(%)
16.7 (30.9) 
Rfree(%)
18.8 (30.0) 
Num. observed reflections
52929 (3618) 
Num. Rfree reflections
2593 (146) 
Completeness(%)
99.5 (93.7) 

Model parameters

Num Atoms
2547  
Num Waters
222  
Num Hetatoms
255  
Model mean isotropic B factor
45.220Å2  
RMSD bond length
0.011Å  
RMSD bond angle
1.584°  
Filename uploaded
PLP_C111S_Sn608.pdb (uploaded on Oct 18, 2021 3:29 PM)  
Inserted
Oct 18, 2021