MolNFT v1 · #114971 · protein

Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R, S)-N-decalin type inhibitor

5C5N · 3C-like proteinase: “Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R, S)-N-decalin type inhibitor”. X-ray diffraction, 1 ligand (SLH), 2 pockets (best druggability 0.47). MolNFT v1 #114971 on GenesisL1: 3D…

PDB: 5C5N
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: P0C6X7
Ligands: SLH
Pockets: 2 · best druggability 0.47

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C-like proteinase (EC 3.4.22.69)	protein	306	25% helix, 29% strand	P0C6X7

Ligands and binding sites

SLH · (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal · 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	194	0.47	0.75	26	SLH
2	122	0.40	0.75	21	empty

Modifications

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

Compared structures

5C5N · Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R,S)-N-decalin type… · 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 P0C6X7
Elsewhere: RCSB PDB 5C5N · PDBe 5C5N · UniProt P0C6X7

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