MolNFT v1 · #186947 · protein

Structure of the SARS-cov-2 main protease in complex with inhibitor MPI19

7RVS · 3C-like proteinase: “Structure of the SARS-cov-2 main protease in complex with inhibitor MPI19”. X-ray diffraction, 1 ligand (81L), 2 pockets (best druggability 0.48). MolNFT v1 #186947 on GenesisL1: 3D structure, binding sites and…

PDB: 7RVS
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
UniProt: P0DTD1
Ligands: 81L
Pockets: 2 · best druggability 0.48

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase	protein	306	25% helix, 29% strand	P0DTD1

Ligands and binding sites

81L · N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide · 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	155	0.48	0.77	27	81L
2	145	0.42	0.75	27	empty

Modifications

Observed in the structure: 2 modified, 1 covalent (oxidation, covalent ligand).

Compared structures

7RVS · Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 · 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 7RVS · PDBe 7RVS · UniProt P0DTD1

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