MolNFT v1 · #181157 · protein

SARS-cov-2 3CLPRO in complex with 2-(benzotriazol-1-yl)-N-[4-(1H- pyrazol-4-YL)PHENYL]-N-(3-THIENYLMETHYL)ACETAMIDE

7LMD · 3C-like proteinase: “SARS-cov-2 3CLPRO in complex with 2-(benzotriazol-1-yl)-N-[4-(1H…”. X-ray diffraction, 1 ligand (Y6A), 2 pockets (best druggability 0.53). MolNFT v1 #181157 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 7LMD
Type: protein
Length: 302 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: Y6A
Pockets: 2 · best druggability 0.53

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	302	26% helix, 29% strand	P0DTD1

Ligands and binding sites

Y6A · 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl) phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	210	0.53	0.77	29	Y6A
2	86	0.35	0.75	14	empty

Compared structures

7LMD · SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3… · 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 7LMD · PDBe 7LMD · UniProt P0DTD1

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