MolNFT v1 · #186043 · protein

Room temperature in-situ SARS-cov-2 mpro with bound Z31792168

7QT5 · 3C-like proteinase NSP5: “Room temperature in-situ SARS-cov-2 mpro with bound Z31792168”. X-ray diffraction, 1 ligand (GWS), 3 pockets (best druggability 0.51). MolNFT v1 #186043 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 7QT5
Type: protein
Length: 305 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C-like proteinase NSP5
EC: 3.4.22.69
UniProt: P0DTD1
Ligands: GWS
Pockets: 3 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase NSP5 (EC 3.4.22.69)	protein	305	27% helix, 28% strand	P0DTD1

Ligands and binding sites

GWS · 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide · 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	76	0.51	0.84	17	DMS
2	184	0.50	0.77	27	GWS
3	163	0.45	0.75	30	empty

Compared structures

7QT5 · Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 · 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 P0DTD1
Elsewhere: RCSB PDB 7QT5 · PDBe 7QT5 · UniProt P0DTD1

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