MolNFT v1 · #186951 · protein

Structure of the SARS-cov-2 main protease in complex with inhibitor MPI23

7RVW · 3C-like proteinase: “Structure of the SARS-cov-2 main protease in complex with inhibitor MPI23”. X-ray diffraction, 1 ligand (7YB), 2 pockets (best druggability 0.55). MolNFT v1 #186951 on GenesisL1: 3D structure, binding sites and…

PDB: 7RVW
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: 7YB
Pockets: 2 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase	protein	306	25% helix, 28% strand	P0DTD1

Ligands and binding sites

7YB · benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	237	0.55	0.77	31	7YB
2	164	0.45	0.75	25	empty

Modifications

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

Compared structures

7RVW · Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 · 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 7RVW · PDBe 7RVW · UniProt P0DTD1

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