MolNFT v1 · #186047 · protein

Room temperature in-situ SARS-cov-2 mpro with bound Z4439011584

7QT9 · Non-structural protein 6: “Room temperature in-situ SARS-cov-2 mpro with bound Z4439011584”. X-ray diffraction, 1 ligand (UJ1), 3 pockets (best druggability 0.52). MolNFT v1 #186047 on GenesisL1: 3D structure, binding sites and…

PDB: 7QT9
Type: protein
Length: 304 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Non-structural protein 6
UniProt: A0A7M2P846
Ligands: UJ1
Pockets: 3 · best druggability 0.52

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Non-structural protein 6	protein	304	25% helix, 29% strand	A0A7M2P846

Ligands and binding sites

UJ1 · N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl) ethyl]propanamide · ligand · chains A
DMS · Dimethyl sulfoxide · additive · chains A

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

Pockets

3 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	215	0.52	0.77	26	UJ1
2	86	0.48	0.82	19	DMS
3	170	0.47	0.76	29	empty

Modifications

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

Compared structures

7QT9 · Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584 · 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 A0A7M2P846
Elsewhere: RCSB PDB 7QT9 · PDBe 7QT9 · UniProt A0A7M2P846

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