MolNFT v1 · #39688 · protein
Novel thiazolones as HCV NS5B polymerase inhibitors: further designs, synthesis, sar and X-ray complex structure
2I1R · RNA-directed RNA polymerase (NS5B) (P68): “Novel thiazolones as HCV NS5B polymerase inhibitors: further designs, synthesis, sar and X-ray complex…”. X-ray diffraction, 1 ligand (VXR), 15 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 2I1R
- Type
- protein
- Length
- 1,120 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase (NS5B) (P68)
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- VXR
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RNA-directed RNA polymerase (NS5B) (P68) (EC 2.7.7.48) | protein | 559 | 48% helix, 16% strand | P26663 |
| B | RNA-directed RNA polymerase (NS5B) (P68) (EC 2.7.7.48) | protein | 561 | 48% helix, 16% strand | P26663 |
Ligands and binding sites
- VXR · (5Z)-5-[(5-ethyl-2-furyl)methylene]-2-{[(S)-(4-fluorophenyl)(1h-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1063 | 0.80 | 0.81 | 80 | empty |
| 2 | 1072 | 0.80 | 0.81 | 79 | empty |
| 3 | 1125 | 0.76 | 0.79 | 57 | empty |
| 4 | 95 | 0.49 | 0.82 | 17 | empty |
| 5 | 94 | 0.47 | 0.81 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 543 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 2I1R · Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and… · 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 2I1R · PDBe 2I1R · UniProt P26663
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