ISDA: 13HO

Deposition Date 2026-05-06

Release Date 2026-09-09

Last Version Date 2026-09-09

Entry Detail

PDB ID:

13HO

Keywords:

HYDROLASE/HYDROLASE INHIBITOR

Title:

Joint X-ray/neutron structure of deuterated SARS-CoV-2 main protease (MPro) in complex with noncovalent inhibitor KB-5

Biological Source:

Source Organism(s):

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

Expression System(s):

Escherichia coli

Method Details:

Experimental Method:

X-RAY DIFFRACTION, NEUTRON DIFFRACTION

R-Value Free:

['0.21

R-Value Work:

['0.20

R-Value Observed:

['?', '?'].00

Space Group:

I 1 2 1

Download Validation Report

Macromolecular Entities

Structures with similar UniProt ID

Structural Superimposition Protein Blast

Polymer Type:polypeptide(L)
Molecule:3C-like proteinase nsp5
Gene (Uniprot):rep
Chain IDs:A
Chain Length:306
Number of Molecules:1
Biological Source:Severe acute respiratory syndrome coronavirus 2

UniProt ID:P0DTD1 Pfam ID:PF05409 EC:2.7.7.48

Ligand Molecules

A1DEY

DOD

Primary Citation

Noncovalent SARS-CoV-2 main protease inhibitors targeting the catalytic dyad and primed substrate binding subsites.

Bhandari, D, Kovalevskaya, K, Coates, L, Jonsson, C.B, Parvathareddy, J, Weiss, K.L, Aniana, A, Louis, J.M, Bonnesen, P.V, Kovalevsky, A.Show

Rsc Med Chem ? ? ? (2026)

PMID: 42657162 DOI: 10.1039/d6md00401f

Primary Citation of related structures

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