MolNFT v1 · #88399 · protein
Dengue 3 NS5 methyltransferase bound to S-adenosyl methionine and fragment 3A9
4CTJ · Non-structural protein 5: “Dengue 3 NS5 methyltransferase bound to S-adenosyl methionine and fragment 3A9”. X-ray diffraction, 3 ligands (SAM, 3A9, NA), 6 pockets (best druggability 0.67). MolNFT v1 #88399 on GenesisL1: 3D…
- PDB
- 4CTJ
- Type
- protein
- Length
- 512 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural protein 5
- EC
- 2.1.1.56, 2.1.1.57
- UniProt
- A9LIE0
- Ligands
- SAM, 3A9, NA
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Non-structural protein 5 (EC 2.1.1.56, 2.1.1.57) | protein | 256 | 38% helix, 16% strand | A9LIE0 |
Ligands and binding sites
- SAM · S-adenosylmethionine · ligand · 2 copies · chains A, C
- 3A9 · 2,3-dihydro-1-benzofuran-5-carboxylic acid · ligand · chains A
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 574 | 0.67 | 0.77 | 46 | SAM |
| 2 | 571 | 0.66 | 0.77 | 56 | SAM |
| 3 | 73 | 0.51 | 0.85 | 22 | empty |
| 4 | 65 | 0.46 | 0.83 | 17 | empty |
| 5 | 89 | 0.32 | 0.73 | 22 | empty |
Interfaces
1 interface between chains.
- A–C · 540 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4CTJ · Dengue 3 NS5 methyltransferase bound to S-adenosyl methionine and fragment 3A9 · 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 A9LIE0
- Elsewhere: RCSB PDB 4CTJ · PDBe 4CTJ · UniProt A9LIE0
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