MolNFT v1 · #85094 · protein
Co-complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E
4A1V · Non-structural protein 4A, serine protease NS3: “Co-complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E”. X-ray diffraction, 2 ligands (K, CL), 2 pockets (best druggability 0.31). MolNFT v1 #85094…
- PDB
- 4A1V
- Type
- protein
- Length
- 411 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural protein 4A, serine protease NS3; CP5-46A-4D5E
- EC
- 3.4.21.98, 3.6.1.15, 3.6.4.13
- UniProt
- P26662
- Ligands
- K, CL
- Pockets
- 2 · best druggability 0.31
Structure
x-ray diffraction · 4 distinct chains · 12% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-structural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 190 | 13% helix, 46% strand | P26662 |
| B | Non-structural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 188 | 13% helix, 48% strand | P26662 |
| C | CP5-46A-4D5E | protein | 16 | 0% helix, 31% strand | — |
| D | CP5-46A-4D5E | protein | 17 | 0% helix, 29% strand | — |
Ligands and binding sites
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 | 91 | 0.31 | 0.72 | 19 | empty |
| 2 | 73 | 0.29 | 0.72 | 11 | empty |
Interfaces
3 interfaces between chains.
- B–D · 983 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 965 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 35 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4A1V · Co-Complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E · 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 P26662
- Elsewhere: RCSB PDB 4A1V · PDBe 4A1V · UniProt P26662
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