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

Analyse Structure of SARS-3CL protease complex with a bromobenzoyl (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: 4TWW
Type: protein
Length: 612 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase
EC: 3.4.22.69
UniProt: P0C6X7
Ligands: 3A7
Pockets: 7 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	3C-like proteinase (EC 3.4.22.69)	protein	306	24% helix, 29% strand	P0C6X7

Ligands and binding sites

3A7 · (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal · ligand · 2 copies · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1076	0.76	0.78	83	empty
2	253	0.59	0.79	42	empty
3	245	0.54	0.77	33	3A7
4	249	0.53	0.76	29	3A7
5	114	0.45	0.78	25	empty

Interfaces

1 interface between chains.

A–B · 1373 Å² buried · 34 hydrogen bonds · protein-protein

Compared structures

4TWW · Structure of SARS-3CL protease complex with a Bromobenzoyl (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 4TWW · PDBe 4TWW · UniProt P0C6X7

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