ISDA: 9NME

Deposition Date 2025-03-04

Release Date 2026-03-18

Last Version Date 2026-03-18

Entry Detail

PDB ID:

9NME

Keywords:

VIRAL PROTEIN,TRANSFERASE/TRANSFERASE INHIBITOR

Title:

SARS-CoV-2 3CLPro in complex with 2-[2-hydroxy-3-(4-isoquinolyl)-4-oxo-6-(trifluoromethyl)-1H-quinolin-8-yl]benzonitrile

Biological Source:

Source Organism(s):

Severe acute respiratory syndrome coronavirus 2 (Taxon ID: 2697049)

Expression System(s):

Escherichia coli bl21(de3)

Method Details:

Experimental Method:

X-RAY DIFFRACTION

Resolution:

1.60 Å

R-Value Free:

0.22

R-Value Work:

0.18

R-Value Observed:

0.19

Space Group:

C 1 2 1

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Macromolecular Entities

Protein Blast

Polymer Type:polypeptide(L)
Molecule:Glutathione S-transferase cla
Gene (Uniprot):rep
Chain IDs:A
Chain Length:549
Number of Molecules:1
Biological Source:Severe acute respiratory syndrome coronavirus 2

UniProt ID:P08515,P0DTD1 Pfam ID:PF05409 EC:2.5.1.18

Ligand Molecules

A1BY3

Primary Citation

Structure Based Design of non-covalent, non-peptidic inhibitors of SARS-CoV-2 Main Protease

Goins, C.M, Stauffer, S.R, Rodzinak, K.Show

To Be Published ? ? ? (?)

Primary Citation of related structures

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