MolNFT v1 · #56901 · protein

Complex structure of SARS-cov 3CL protease with tg-0204998

2ZU4 · 3C-like proteinase: “Complex structure of SARS-cov 3CL protease with tg-0204998”. X-ray diffraction, 1 ligand (ZU3), 2 pockets (best druggability 0.53). MolNFT v1 #56901 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2ZU4
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.-
UniProt: P0C6U8
Ligands: ZU3
Pockets: 2 · best druggability 0.53

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.-)	protein	306	24% helix, 28% strand	P0C6U8

Ligands and binding sites

ZU3 · N-[(benzyloxy)carbonyl]-3-[(2,2-dimethylpropanoyl)amino]-L-alanyl-N-[(1R)-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}pentyl]-L-leucinamide · 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	165	0.53	0.79	27	ZU3
2	119	0.40	0.75	26	empty

Modifications

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

Compared structures

2ZU4 · Complex structure of SARS-CoV 3CL protease with TG-0204998 · 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 P0C6U8
Elsewhere: RCSB PDB 2ZU4 · PDBe 2ZU4 · UniProt P0C6U8

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