MolNFT v1 · #148698 · protein
Solution structure of a last generation P2-P4 macrocyclic inhibitor
6FE6 · Non-structural 3 protease: “Solution structure of a last generation P2-P4 macrocyclic inhibitor”. Solution nmr, 2 ligands (4P2, ZN), 2 pockets (best druggability 0.45). MolNFT v1 #148698 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6FE6
- Type
- protein
- Length
- 160 residues
- Chains
- 1
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural 3 protease
- UniProt
- A6N4I5
- Ligands
- 4P2, ZN
- Pockets
- 2 · best druggability 0.45
Structure
solution nmr · 1 distinct chain · 8% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-structural 3 protease | protein | 160 | 8% helix, 40% strand | A6N4I5 |
Ligands and binding sites
- 4P2 · (3ar,7s,10s,12r,24ar)-7-cyclopentyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-5,8-dioxo-1,2,3,3A,5,6,7,8,11,12, 20,21,22,23,24,24A-hexadecahydro-10H-9,12-methanocyclopenta[18,19][1,10,3, 6]dioxadiazacyclononadecino[12,11-b]quinoline-10-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.45 | 0.77 | 18 | empty |
| 2 | 53 | 0.30 | 0.75 | 16 | empty |
Compared structures
- 6FE6 · Solution structure of a last generation P2-P4 macrocyclic inhibitor · 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 A6N4I5
- Elsewhere: RCSB PDB 6FE6 · PDBe 6FE6 · UniProt A6N4I5
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