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Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N- decalin type inhibitor

Analyse Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N- decalin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4TWY
Type: protein
Length: 306 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0C6X7
Ligands: 3BL
Pockets: 2 · best druggability 0.52

Structure

x-ray diffraction · 1 distinct chain · 25% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	25% helix, 28% strand	P0C6X7

Ligands and binding sites

3BL · (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal · 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	218	0.52	0.77	28	3BL
2	122	0.40	0.75	22	empty

Modifications

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

Compared structures

4TWY · Structure of SARS-3CL protease complex with a phenylbenzoyl (S,R)-N-decalin type inhibitor · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P0C6X7
Elsewhere: RCSB PDB 4TWY · PDBe 4TWY · UniProt P0C6X7

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