MolNFT v1 · #168336 · protein

Structure of SARS main protease bound to inhibitor X47

6WCO: “Structure of SARS main protease bound to inhibitor X47”. X-ray diffraction, 1 ligand (X47), 2 pockets (best druggability 0.51). MolNFT v1 #168336 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6WCO
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Main protease
UniProt: A0A3G5BIY8
Ligands: X47
Pockets: 2 · best druggability 0.51

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Main protease	protein	306	25% helix, 29% strand	A0A3G5BIY8

Ligands and binding sites

X47 · N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide · ligand · chains A
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A
DMS · Dimethyl sulfoxide · additive · 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	214	0.51	0.76	28	X47
2	122	0.40	0.75	24	empty

Compared structures

6WCO · Structure of SARS main protease bound to inhibitor X47 · 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 A0A3G5BIY8
Elsewhere: RCSB PDB 6WCO · PDBe 6WCO · UniProt A0A3G5BIY8

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