MolNFT v1 · #148743 · protein

Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors

6FFN: “Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors”. X-ray diffraction, 2 ligands (D8K, SO4). MolNFT v1 #148743 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6FFN
Type: protein
Length: 182 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3C protease
EC: 3.4.22.29, 3.6.1.15, 3.4.22.28
UniProt: P04936
Ligands: D8K, SO4

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 54% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3C protease (EC 3.4.22.29, 3.6.1.15, 3.4.22.28)	protein	182	14% helix, 54% strand	P04936

Ligands and binding sites

D8K · ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl) methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide · ligand · chains A
SO4 · Sulfate ion · ion · chains A
DMS · Dimethyl sulfoxide · additive · chains A
GOL · Glycerol · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Modifications

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

Compared structures

6FFN · Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease… · 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 P04936
Elsewhere: RCSB PDB 6FFN · PDBe 6FFN · UniProt P04936

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