Research workbench
Crystal structure of full length NS3 protein (ED4NS2BNS3) in complex with bovine pancreatic trypsin inhibitor
Analyse Crystal structure of full length NS3 protein (ED4NS2BNS3) in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5YW1
- Type
- protein
- Length
- 693 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptidase S7; FLAVIVIRUS_NS2B; Pti protein
- UniProt
- F8TEL4, W0LLP9, A6QPK7
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Peptidase S7 | protein | 601 | 26% helix, 25% strand | F8TEL4 |
| A | FLAVIVIRUS_NS2B | protein | 37 | 0% helix, 27% strand | W0LLP9 |
| I | Pti protein | protein | 55 | 18% helix, 29% strand | A6QPK7 |
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1177 | 0.83 | 0.83 | 94 | empty |
| 2 | 580 | 0.71 | 0.79 | 72 | empty |
| 3 | 64 | 0.56 | 0.89 | 22 | empty |
| 4 | 148 | 0.49 | 0.78 | 30 | empty |
| 5 | 96 | 0.46 | 0.80 | 19 | empty |
Interfaces
3 interfaces between chains.
- B–A · 1772 Ų buried · 30 hydrogen bonds · protein-protein
- B–I · 549 Ų buried · 12 hydrogen bonds · protein-protein
- A–I · 131 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 5YW1 · Crystal structure of full length NS3 protein (eD4NS2BNS3) in complex with Bovine… · the same entry in another collection · chain B against B, 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 F8TEL4
- Every structure of UniProt W0LLP9
- Every structure of UniProt A6QPK7
- Elsewhere: RCSB PDB 5YW1 · PDBe 5YW1 · UniProt F8TEL4 · UniProt W0LLP9 · UniProt A6QPK7
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