MolNFT v1 · #188244 · protein

Crystal structure of SARS-cov-2 3CL in complex with inhibitor EB54

7TIW · 3C-like proteinase NSP5: “Crystal structure of SARS-cov-2 3CL in complex with inhibitor EB54”. X-ray diffraction, 2 ligands (I54, PO4), 2 pockets (best druggability 0.57). MolNFT v1 #188244 on GenesisL1: 3D structure, binding sites…

PDB: 7TIW
Type: protein
Length: 303 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase NSP5
EC: 3.4.22.69
UniProt: P0DTC1
Ligands: I54, PO4
Pockets: 2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase NSP5 (EC 3.4.22.69)	protein	303	26% helix, 29% strand	P0DTC1

Ligands and binding sites

I54 · (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid · ligand · chains A
PO4 · Phosphate ion · ion · 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	240	0.57	0.78	30	I54
2	75	0.33	0.75	13	empty

Modifications

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

Compared structures

7TIW · Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54 · 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 P0DTC1
Elsewhere: RCSB PDB 7TIW · PDBe 7TIW · UniProt P0DTC1

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