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Crystal structure of SARS coronavirus main protease complexed with an alpha, beta-unsaturated ethyl ester inhibitor SG83

Analyse Crystal structure of SARS coronavirus main protease complexed with an alpha… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3TNS
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SARS coronavirus main protease
EC: 3.4.19.12, 3.4.22.69, 3.4.22.-
UniProt: P0C6U8
Ligands: G83
Pockets: 2 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SARS coronavirus main protease (EC 3.4.19.12, 3.4.22.69, 3.4.22.-)	protein	306	24% helix, 29% strand	P0C6U8

Ligands and binding sites

G83 · Ethyl (5S,8S,11R)-8-benzyl-5-(2-tert-butoxy-2-oxoethyl)-3,6,9-trioxo-11-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-1-phenyl-2-oxa-4,7,10-triazatetradecan-14-oate · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	181	0.51	0.77	25	G83
2	121	0.40	0.75	22	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

3TNS · Crystal structure of SARS coronavirus main protease complexed with an alpha… · the same entry in another collection · chain A against A, TM-score 1.00

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Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P0C6U8
Elsewhere: RCSB PDB 3TNS · PDBe 3TNS · UniProt P0C6U8

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