7CUU

Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with MG132

PDB DOI: https://doi.org/10.2210/pdb7CUU/pdb

Classification: VIRAL PROTEIN
Organism(s): Severe acute respiratory syndrome coronavirus 2
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2020-08-24 Released: 2021-06-23
Deposition Author(s): Lu, M., Yang, H.T., Wang, Z.Y., Zhao, Y., Xing, Y.F.
Funding Organization(s): Other government

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.68 Å
R-Value Free: 0.196
R-Value Work: 0.165
R-Value Observed: 0.166

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Identification of proteasome and caspase inhibitors targeting SARS-CoV-2 M pro .

Wang, Z., Zhao, Y., Wang, Q., Xing, Y., Feng, L., Kong, J., Peng, C., Zhang, L., Yang, H., Lu, M.

(2021) Signal Transduct Target Ther 6: 214-214

PubMed: 34075025 Search on PubMedSearch on PubMed Central
DOI: https://doi.org/10.1038/s41392-021-00639-8
Primary Citation of Related Structures:
7CUT, 7CUU

Organizational Affiliation

Shanghai Institute of Hematology, State Key Laboratory of Medical Genomics, National Research Center for Translational Medicine (Shanghai), Ruijin Hospital affiliated to Shanghai Jiao Tong University School of Medicine, Shanghai, China.

Macromolecule Content

Total Structure Weight: 69.04 kDa
Atom Count: 5,591
Modelled Residue Count: 612
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 protein	A, B	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 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
ALD (Subject of Investigation/LOI) Query on ALD Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain I [auth B] MOL2 format, chain D [auth A] MOL2 format, chain I [auth B] mmCIF format, chain D [auth A] mmCIF format, chain I [auth B]	D [auth A], I [auth B]	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide C₂₆ H₄₃ N₃ O₅ WUJQMWDTZKIKQZ-VABKMULXSA-N		Interactions Focus chain D [auth A] Focus chain I [auth B] Interactions & Density Focus chain D [auth A] Focus chain I [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain F [auth B] SDF format, chain G [auth B] SDF format, chain H [auth B] MOL2 format, chain F [auth B] MOL2 format, chain G [auth B] MOL2 format, chain H [auth B] mmCIF format, chain F [auth B] mmCIF format, chain G [auth B] mmCIF format, chain H [auth B]	F [auth B], G [auth B], H [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain F [auth B] Focus chain G [auth B] Focus chain H [auth B] Interactions & Density Focus chain F [auth B] Focus chain G [auth B] Focus chain H [auth B]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain E [auth B] MOL2 format, chain C [auth A] MOL2 format, chain E [auth B] mmCIF format, chain C [auth A] mmCIF format, chain E [auth B]	C [auth A], E [auth B]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain E [auth B] Interactions & Density Focus chain C [auth A] Focus chain E [auth B]

Biologically Interesting Molecules (External Reference) 1 Unique

Entity ID: 3
ID	Chains	Name	Type/Class	2D Diagram	3D Interactions
PRD_001210 (ALD) Query on PRD_001210	D [auth A], I [auth B]	PHQ-Leu-Leu-Leu-aldehyde MG-132, bound form	Peptide-like / Inhibitor		Interactions Focus chain D [auth A] Focus chain I [auth B] Interactions & Density Focus chain D [auth A] Focus chain I [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.68 Å
R-Value Free: 0.196
R-Value Work: 0.165
R-Value Observed: 0.166
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 47.281	α = 114.71
b = 54.971	β = 99.87
c = 59.459	γ = 90.45

Software Package:

Software Name	Purpose
PHENIX	refinement
XSCALE	data scaling
PDB_EXTRACT	data extraction
XDS	data reduction
Coot	model building

Structure Validation

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Ligand Structure Quality Assessment

Entry History & Funding Information

Deposition Data

Released Date: 2021-06-23

Deposition Author(s):

Funding Organization	Location	Grant Number
Other government	China	National Key R&D Program of China (2017YFA0506200)
Other government	China	National Natural Science Foundation of China for Excellent Young Scholars Grant (81622002 & 81861130368)
Other government	China	Clinical Research Program of Ruijin Hospital (2018CR006)
Other government	China	Shanghai Youth Talent Development Program (2017275)
Other government	China	Shanghai Medical and Health Excellent Discipline Leader Development Plan (2018BR36)
Other government	China	Shanghai Collaborative Innovation Center for Translational Medicine (TM201902)
Other government	China	Foundation of National Facility for Translational Medicine (Shanghai) (TMSK-2020-003)

Revision History (Full details and data files)

Version 1.0: 2021-06-23
Type: Initial release
Version 1.1: 2021-07-07
Changes: Database references
Version 1.2: 2023-11-29
Changes: Data collection, Database references, Refinement description