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Identification of low micromolar SARS-cov-2 mpro inhibitors from hits identified by in silico screens

Analyse Identification of low micromolar SARS-cov-2 mpro inhibitors from hits… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7P2G
Type: protein
Length: 305 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 2.7.7.48, 3.4.19.12, 3.4.22.69, 3.6.4.12, 3.6.4.13
UniProt: A0A7L9RWV7
Ligands: 4N0
Pockets: 2 · best druggability 0.50

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 2.7.7.48, 3.4.19.12, 3.4.22.69, 3.6.4.12, 3.6.4.13)	protein	305	25% helix, 28% strand	A0A7L9RWV7

Ligands and binding sites

4N0 · (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-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	154	0.50	0.78	27	4N0
2	168	0.42	0.74	29	empty

Compared structures

7P2G · Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in… · 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 A0A7L9RWV7
Elsewhere: RCSB PDB 7P2G · PDBe 7P2G · UniProt A0A7L9RWV7

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