7LMG: SARS-CoV-1 3CLPro

SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide. Determined by X-ray diffraction at 1.6 Å resolution. Released 11 Aug 2021.

Method: X-ray diffraction
Resolution: 1.6 Å
Organism: Severe acute respiratory syndrome coronavirus
Chains: 1
Atoms: 2,801
Mol. weight: 34.58 kDa
Ligands: Y6G
Released: 11 Aug 2021

Explore 7LMG in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7LMG contains 17 α-helices and 19 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain AAA: 17 helices, 19 β-strands

Element	Residues	Length	Sheet
α-helix	6-9	4
α-helix	11-14	4
β-strand	17-22	6	1
β-strand	25-32	8	1
β-strand	35-39	5	1
α-helix	40-43	4
α-helix	47-50	4
α-helix	54-59	6
α-helix	63-65	3
β-strand	66-70	5	1
β-strand	73-75	3	1
α-helix	76	1
β-strand	77-83	7	1
β-strand	86-91	6	1
α-helix	98-99	2
β-strand	100-103	4	2
α-helix	106-107	2
β-strand	111-118	8	2
β-strand	121-129	9	2
β-strand	136	1	2
β-strand	148-153	6	2
β-strand	156-166	11	2
β-strand	172-175	4	2
α-helix	180	1
β-strand	181	1	2
β-strand	199	1	3
α-helix	201-213	13
α-helix	227-236	10
β-strand	239	1	3
α-helix	240-242	3
α-helix	244-249	6
α-helix	251-257	7
α-helix	261-274	14
β-strand	281	1	4
β-strand	284	1	4
α-helix	293-299	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
3C-like proteinase	AAA	protein	306	Severe acute respiratory syndrome coronavirus	P0C6U8

Sequence of entity 1 (AAA), FASTA

>7LMG_1 3C-like proteinase (chains AAA)
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIR
KSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNG
SPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGK
FYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYE
PLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ

Ligands and cofactors

ID	Name	Formula	Copies
Y6G	2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylm…	C22 H18 N6 O S	1

Water and common crystallization additives (PEG, GOL) are not listed.

Primary citation

Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ). Han, S.H., Goins, C.M., Arya, T. et al. J Med Chem (2022) 65:2880-2904. DOI 10.1021/acs.jmedchem.1c00598 · PubMed

Other PDB entries of the same protein (UniProt P0C6U8), best resolution first:

6XHN 1.38 Å, Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)…
4M0W 1.4 Å, Crystal Structure of SARS-CoV papain-like protease C112S mutant in complex with ubiquitin
6XHO 1.45 Å, Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-y…
6XHL 1.47 Å, Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)…
4MDS 1.6 Å, Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as…
2H2Z 1.6 Å, Crystal structure of SARS-CoV main protease with authentic N and C-termini
7RC1 1.63 Å, X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686
5Y3E 1.65 Å, Crystal structure of SARS coronavirus papain-like protease in complex with glycerol
5Y3Q 1.65 Å, Crystal structure of SARS coronavirus papain-like protease conjugated with…
6W2A 1.65 Å, 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j
7LMJ 1.69 Å, SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N…
2DUC 1.7 Å, Crystal structure of SARS coronavirus main proteinase(3CLPRO)

Browse structure collections

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