MolNFT v1 · #169409 · protein

Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-cov-2 3CL mpro is highly reactive: insights for enzyme mechanism and drug design

6XB1 · 3C-like proteinase: “Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-cov-2 3CL mpro is highly…”. X-ray diffraction, 1 ligand (NEN), 2 pockets (best druggability 0.49). MolNFT v1 #169409 on GenesisL1: 3D…

PDB: 6XB1
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: P0DTD1
Ligands: NEN
Pockets: 2 · best druggability 0.49

Structure

x-ray diffraction · 1 distinct chain · 26% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	26% helix, 29% strand	P0DTD1

Ligands and binding sites

NEN · 1-ethyl-pyrrolidine-2,5-dione · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	199	0.49	0.76	28	empty
2	180	0.45	0.75	25	empty

Modifications

Observed in the structure: 1 covalent, 1 modified (covalent ligand, nonstandard).

Compared structures

6XB1 · Room temperature X-ray crystallography reveals catalytic cysteine in the SARS-CoV-2 3CL… · 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 6XB1 · PDBe 6XB1 · UniProt P0DTD1

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