MolNFT v1 · #141095 · protein
Crystal structure of full length NS3 protein (ED4NS2BNS3) in complex with bovine pancreatic trypsin inhibitor
5YW1 · Peptidase S7: “Crystal structure of full length NS3 protein (ED4NS2BNS3) in complex with bovine pancreatic trypsin inhibitor”. X-ray diffraction, 8 pockets (best druggability 0.83). MolNFT v1 #141095 on GenesisL1: 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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