8WZ0 | pdb_00008wz0

SARS-CoV-2 3CLpro bound to covalent inhibitor

PDB DOI: https://doi.org/10.2210/pdb8WZ0/pdb

Classification: HYDROLASE/HYDROLASE INHIBITOR
Organism(s): Severe acute respiratory syndrome coronavirus 2
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2023-11-01 Released: 2025-05-07
Deposition Author(s): Peng, J., Sun, D., Ding, X.
Funding Organization(s): Not funded

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.45 ?
R-Value Free:
0.299 (Depositor), 0.301 (DCC)
R-Value Work:
0.251 (Depositor), 0.257 (DCC)
R-Value Observed:
0.254 (Depositor)

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

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

Literature

SARS-CoV-2 3CLpro bound to covalent inhibitor

Peng, J., Sun, D., Ding, X.

To be published.

Macromolecule Content

Total Structure Weight: 68.73 kDa
Atom Count: 4,821
Modelled Residue Count: 610
Deposited Residue Count: 612
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
3C-like proteinase nsp5	A, B	306	Severe acute respiratory syndrome coronavirus 2	Mutation(s): 0 EC: 3.4.22.69
UniProt
Find proteins for P0DTC1 (Severe acute respiratory syndrome coronavirus 2) Explore P0DTC1 Go to UniProtKB: P0DTC1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P0DTC1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
XQF (Subject of Investigation/LOI) Query on XQF Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth B] MOL2 format, chain C [auth A] MOL2 format, chain D [auth B] mmCIF format, chain C [auth A] mmCIF format, chain D [auth B]	C [auth A], D [auth B]	(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[(2-chloranyl-2-fluoranyl-ethanoyl)-[4-(trifluoromethyloxy)phenyl]amino]-2-pyrimidin-5-yl-propanamide C₂₂ H₂₁ Cl F₆ N₄ O₃ IFNDNNAQPGBKRX-YLJYHZDGSA-N		Interactions Focus chain C [auth A] Focus chain D [auth B] Interactions & Density Focus chain C [auth A] Focus chain D [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.45 ?
R-Value Free: 0.299 (Depositor), 0.301 (DCC)
R-Value Work: 0.251 (Depositor), 0.257 (DCC)
R-Value Observed: 0.254 (Depositor)

Space Group: P 1 2₁ 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 45.54	α = 90
b = 52.94	β = 100.72
c = 113.96	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
XDS	data reduction
XDS	data scaling
MOLREP	phasing

Structure Validation

View Full Validation Report

Entry History & Funding Information

Deposition Data

Released Date: 2025-05-07

Deposition Author(s):

Funding Organization	Location	Grant Number
Not funded		--

Revision History (Full details and data files)

Version 1.0: 2025-05-07
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.