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Development of broad-spectrum halomethyl ketone inhibitors against coronavirus main protease 3CLPRO

Analyse Development of broad-spectrum halomethyl ketone inhibitors against coronavirus… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3D62
Type: protein
Length: 299 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.-
UniProt: P59641
Ligands: 959
Pockets: 2 · best druggability 0.47

Structure

x-ray diffraction · 1 distinct chain · 23% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.-)	protein	299	23% helix, 27% strand	P59641

Ligands and binding sites

959 · benzyl (2-oxopropyl)carbamate · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	177	0.47	0.76	22	959
2	166	0.47	0.76	32	empty

Modifications

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

Compared structures

3D62 · Development of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P59641
Elsewhere: RCSB PDB 3D62 · PDBe 3D62 · UniProt P59641

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