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MolNFT v1 · #81811 · protein

Severe acute respiratory syndrome coronavirus (SARS-cov) 3CL protease in complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl) ethyl]-N-(4-tert-BUTYLPHENYL)FURAN-2-carboxamide inhibitor.

3V3M · 3C-like proteinase: “Severe acute respiratory syndrome coronavirus (SARS-cov) 3CL protease in complex with…”. X-ray diffraction, 1 ligand (0EN), 2 pockets (best druggability 0.50). MolNFT v1 #81811 on GenesisL1: 3D structure…

PDB
3V3M
Type
protein
Length
306 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
3C-like proteinase
EC
3.4.19.12, 3.4.22.69, 3.4.22.-
UniProt
P0C6U8
Ligands
0EN
Pockets
2 · best druggability 0.50

Structure

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

ChainMoleculeTypeResiduesSecondary structureUniProt
A3C-like proteinase (EC 3.4.19.12, 3.4.22.69, 3.4.22.-)protein30624% helix, 29% strandP0C6U8

Ligands and binding sites

  • 0EN · N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl) ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide · ligand · chains A
  • DMS · Dimethyl sulfoxide · additive · 2 copies · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12270.500.75290EN
21230.420.7623empty

Compared structures

  • 3V3M · Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with… · the same entry in another collection · chain A against A, TM-score 1.00

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