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Crystal structure of SARS-cov-2 3CLPRO in complex with the non- covalent inhibitor wu-02

Analyse Crystal structure of SARS-cov-2 3CLPRO in complex with the non- covalent… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7EN9
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0DTC1
Ligands: J7O
Pockets: 3 · best druggability 0.49

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	26% helix, 28% strand	P0DTC1

Ligands and binding sites

J7O · 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 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	209	0.49	0.75	28	J7O
2	83	0.35	0.76	15	empty
3	59	0.29	0.74	13	empty

Compared structures

7EN9 · Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P0DTC1
Elsewhere: RCSB PDB 7EN9 · PDBe 7EN9 · UniProt P0DTC1

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