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Structure-based design and synthesis and biological evaluation of peptidomimetic SARS-3CLPRO inhibitors

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PDB: 2QIQ
Type: protein
Length: 301 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Replicase polyprotein 1AB
UniProt: P59641
Ligands: CYV
Pockets: 2 · best druggability 0.53

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Replicase polyprotein 1AB	protein	301	25% helix, 29% strand	P59641

Ligands and binding sites

CYV · Ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate · 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	234	0.53	0.77	29	CYV
2	126	0.40	0.75	24	empty

Compared structures

2QIQ · Structure-based Design and Synthesis and Biological Evaluation of Peptidomimetic… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P59641
Elsewhere: RCSB PDB 2QIQ · PDBe 2QIQ · UniProt P59641

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