MolNFT v1 · #186379 · protein

X-ray structure of SARS-cov main protease covalently modified by compound grl-0686

7RC1 · 3C-like proteinase: “X-ray structure of SARS-cov main protease covalently modified by compound grl-0686”. X-ray diffraction, 1 ligand (4IO), 2 pockets (best druggability 0.50). MolNFT v1 #186379 on GenesisL1: 3D structure, binding…

PDB: 7RC1
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: P0C6U8
Ligands: 4IO
Pockets: 2 · best druggability 0.50

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	24% helix, 29% strand	P0C6U8

Ligands and binding sites

4IO · 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate · ligand · chains A
DMS · Dimethyl sulfoxide · additive · 5 copies · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	174	0.50	0.77	25	4IO
2	102	0.37	0.74	21	empty

Modifications

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

Compared structures

7RC1 · X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686 · 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 P0C6U8
Elsewhere: RCSB PDB 7RC1 · PDBe 7RC1 · UniProt P0C6U8

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