MolNFT v1 · #78783 · protein

Crystal structure of CVA16 3C in complex with rupintrivir (AG7088)

3SJI · 3C protease: “Crystal structure of CVA16 3C in complex with rupintrivir (AG7088)”. X-ray diffraction, 2 ligands (AG7, NA), 1 pocket (best druggability 0.40). MolNFT v1 #78783 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3SJI
Type: protein
Length: 179 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C protease
EC: 3.4.22.28
UniProt: C8CIL7
Ligands: AG7, NA
Pockets: 1 · best druggability 0.40

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 55% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C protease (EC 3.4.22.28)	protein	179	11% helix, 55% strand	C8CIL7

Ligands and binding sites

AG7 · 4-{2-(4-fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pentanoic acid ethyl ester · ligand · chains A
NA · Sodium ion · metal · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	72	0.40	0.78	14	empty

Modifications

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

Compared structures

3SJI · crystal structure of CVA16 3C in complex with Rupintrivir (AG7088) · 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 C8CIL7
Elsewhere: RCSB PDB 3SJI · PDBe 3SJI · UniProt C8CIL7

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