MolNFT v1 · #148746 · protein
Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors
6FFS: “Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors”. X-ray diffraction, 2 ligands (D8E, SO4). MolNFT v1 #148746 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6FFS
- 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
- D8E, 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
- D8E · ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 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
- 6FFS · 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 6FFS · PDBe 6FFS · UniProt P04936
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