MolNFT v1 · #123437 · protein
Dengue 3 NS5 protein with compound 27
5JJS · Genome polyprotein: “Dengue 3 NS5 protein with compound 27”. X-ray diffraction, 4 ligands (6L2, SAH, ZN), 8 pockets (best druggability 0.79). MolNFT v1 #123437 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5JJS
- Type
- protein
- Length
- 849 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Genome polyprotein
- UniProt
- Q6DLV0
- Ligands
- 6L2, SAH, ZN, MG
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Genome polyprotein | protein | 849 | 46% helix, 12% strand | Q6DLV0 |
Ligands and binding sites
- 6L2 · 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide · ligand · chains A
- SAH · S-adenosyl-L-homocysteine · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- MG · Magnesium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 9 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 158 | 0.79 | 0.95 | 26 | PEG, EDO |
| 2 | 865 | 0.74 | 0.78 | 92 | PEG |
| 3 | 987 | 0.73 | 0.76 | 72 | 6L2, EDO |
| 4 | 504 | 0.63 | 0.76 | 43 | EDO, SAH |
| 5 | 119 | 0.50 | 0.80 | 24 | empty |
Compared structures
- 5JJS · Dengue 3 NS5 protein with compound 27 · 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 Q6DLV0
- Elsewhere: RCSB PDB 5JJS · PDBe 5JJS · UniProt Q6DLV0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.