MolNFT v1 · #190380 · protein

Structure of the EV71 3CPRO with 337 inhibitor

7WYL · 3C protein: “Structure of the EV71 3CPRO with 337 inhibitor”. X-ray diffraction, 1 ligand (G7L), 2 pockets (best druggability 0.63). MolNFT v1 #190380 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7WYL
Type: protein
Length: 350 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C protein
UniProt: E7E815
Ligands: G7L
Pockets: 2 · best druggability 0.63

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C protein	protein	181	13% helix, 55% strand	E7E815
B	3C protein	protein	169	12% helix, 52% strand	E7E815

Ligands and binding sites

G7L · N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide · 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	554	0.63	0.75	55	empty
2	88	0.43	0.78	13	empty

Interfaces

1 interface between chains.

A–B · 183 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

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

Compared structures

7WYL · Structure of the EV71 3Cpro with 337 inhibitor · 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 E7E815
Elsewhere: RCSB PDB 7WYL · PDBe 7WYL · UniProt E7E815

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