Research workbench

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13C

Analyse Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7TQ7
Type: protein
Length: 302 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ORF1A protein
UniProt: A0A1L2E0X0
Ligands: IRR
Pockets: 2 · best druggability 0.54

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	ORF1A protein	protein	302	25% helix, 28% strand	A0A1L2E0X0

Ligands and binding sites

IRR · N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide · ligand · chains A
PG4 · Tetraethylene glycol · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	226	0.54	0.77	29	IRR
2	264	0.54	0.76	45	PG4

Modifications

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

Compared structures

7TQ7 · Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c · 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 A0A1L2E0X0
Elsewhere: RCSB PDB 7TQ7 · PDBe 7TQ7 · UniProt A0A1L2E0X0

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.