MolNFT v1 · #187263 · protein

Structure of the SARS-cov-2 main protease in complex with inhibitor MPI36

7S72 · 3C-like proteinase: “Structure of the SARS-cov-2 main protease in complex with inhibitor MPI36”. X-ray diffraction, 1 ligand (8I0), 2 pockets (best druggability 0.42). MolNFT v1 #187263 on GenesisL1: 3D structure, binding sites and…

PDB: 7S72
Type: protein
Length: 300 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0DTD1
Ligands: 8I0
Pockets: 2 · best druggability 0.42

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	300	24% helix, 29% strand	P0DTD1

Ligands and binding sites

8I0 · (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide · 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	137	0.42	0.75	29	empty
2	94	0.33	0.74	19	8I0

Modifications

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

Compared structures

7S72 · Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36 · 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 P0DTD1
Elsewhere: RCSB PDB 7S72 · PDBe 7S72 · UniProt P0DTD1

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