9BQF | pdb_00009bqf

Structure of the SARS-CoV-2 main protease in complex with inhibitor 78

PDB DOI: https://doi.org/10.2210/pdb9BQF/pdb

Classification: Viral protein, Hydrolase
Organism(s): Severe acute respiratory syndrome coronavirus 2
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2024-05-09 Released: 2025-05-14
Deposition Author(s): Blankenship, L.R., Liu, W.R.
Funding Organization(s): Welch Foundation

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.70 ?
R-Value Free:
0.273 (Depositor), 0.274 (DCC)
R-Value Work:
0.255 (Depositor), 0.255 (DCC)
R-Value Observed:
0.255 (Depositor)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Structure of the SARS-CoV-2 main protease in complex with inhibitor 78

Blankenship, L.R., Liu, W.R.

To be published.

Macromolecule Content

Total Structure Weight: 34.43 kDa
Atom Count: 2,406
Modelled Residue Count: 306
Deposited Residue Count: 306
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
3C-like proteinase nsp5	A	306	Severe acute respiratory syndrome coronavirus 2	Mutation(s): 0 Gene Names: rep, 1a-1b EC: 3.4.22.69
UniProt
Find proteins for P0DTD1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTD1 Go to UniProtKB: P0DTD1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0DTD1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
NOL (Subject of Investigation/LOI) Query on NOL Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE C₃₂ H₅₀ N₄ O₇ YIWYOEOSWRXENJ-FFXRMZKPSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.70 ?
R-Value Free: 0.273 (Depositor), 0.274 (DCC)
R-Value Work: 0.255 (Depositor), 0.255 (DCC)
R-Value Observed: 0.255 (Depositor)

Space Group: I 1 2 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 54.3	α = 90
b = 81.04	β = 97.095
c = 86.399	γ = 90

Software Package:

Software Name	Purpose
PHENIX	refinement
PHENIX	refinement
PDB_EXTRACT	data extraction
PROTEUM PLUS	data reduction
Aimless	data scaling
PHENIX	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2025-05-14

Deposition Author(s):

Blankenship, L.R.

Funding Organization	Location	Grant Number
Welch Foundation	United States	--

Revision History (Full details and data files)

Version 1.0: 2025-05-14
Type: Initial release

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.