ISDA: 9YKH

Deposition Date 2025-10-07

Release Date 2026-09-16

Last Version Date 2026-09-16

Entry Detail

PDB ID:

9YKH

Keywords:

VIRAL PROTEIN

Title:

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-6451

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:

1.02 Å

R-Value Free:

0.23

R-Value Work:

0.21

R-Value Observed:

0.21

Space Group:

C 1 2 1

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Macromolecular Entities

Structures with similar UniProt ID

Structural Superimposition Protein Blast

Polymer Type:polypeptide(L)
Molecule:Non-structural protein 3
Gene (Uniprot):rep
Chain IDs:A
Chain Length:170
Number of Molecules:1
Biological Source:Severe acute respiratory syndrome coronavirus 2

UniProt ID:P0DTD1 Pfam ID:PF01661 EC:2.7.7.48

Ligand Molecules

A1CXQ

Primary Citation

Discovery of AVI-6451, a Potent and Selective Inhibitor of the SARS-CoV-2 ADP-Ribosylhydrolase Mac1 with Oral Efficacy In Vivo.

Jaishankar, P, Correy, G.J, Matsui, Y, Togo, T, Rachman, M.M, Stevens, M.G.V, Hantz, E.R, Zheng, J, Diolaiti, M.E, Montano, M, Taha, T.Y, Rosecrans, J, Pampel, J, Krogan, N.J, Shoichet, B.K, Ashworth, A, Ott, M, Fraser, J.S, Renslo, A.R.Show

J.Med.Chem. 69 553 573 (2026)

PMID: 41406955 DOI: 10.1021/acs.jmedchem.5c02933

Primary Citation of related structures

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