MolNFT v1 · #60324 · protein
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor
3CO9 · RNA-directed RNA polymerase: “Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor”. X-ray diffraction, 1 ligand (3MS), 13 pockets (best druggability 0.80). MolNFT v1 #60324 on GenesisL1: 3D structure…
- PDB
- 3CO9
- Type
- protein
- Length
- 1,124 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- 3MS
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | RNA-directed RNA polymerase (EC 2.7.7.48) | protein | 562 | 48% helix, 15% strand | P26663 |
Ligands and binding sites
- 3MS · N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1189 | 0.80 | 0.82 | 84 | 3MS |
| 2 | 796 | 0.80 | 0.84 | 73 | 3MS |
| 3 | 349 | 0.68 | 0.82 | 39 | empty |
| 4 | 388 | 0.66 | 0.80 | 50 | empty |
| 5 | 107 | 0.50 | 0.81 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 581 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3CO9 · Crystal structure of HCV NS5B polymerase with a novel pyridazi 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 P26663
- Elsewhere: RCSB PDB 3CO9 · PDBe 3CO9 · UniProt P26663
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.