Research workbench
NS3/NS4A protease with inhibitor
Analyse NS3/NS4A protease with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KTC
- Type
- protein
- Length
- 380 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease NS3; NS4A peptide
- EC
- 3.4.21.98, 3.6.1.15, 3.6.4.13
- UniProt
- P26662
- Ligands
- 1X3, ZN
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 14% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 175 | 14% helix, 49% strand | P26662 |
| B | NS4A peptide | protein | 13 | 0% helix, 77% strand | — |
| C | Serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 179 | 16% helix, 44% strand | P26662 |
| D | NS4A peptide | protein | 13 | 0% helix, 69% strand | — |
Ligands and binding sites
- 1X3 · (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate · ligand · 2 copies · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 486 | 0.67 | 0.78 | 48 | 1X3 |
| 2 | 134 | 0.53 | 0.81 | 19 | empty |
| 3 | 61 | 0.34 | 0.77 | 15 | empty |
| 4 | 54 | 0.28 | 0.74 | 18 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1243 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1209 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 410 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4KTC · NS3/NS4A protease with 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 P26662
- Elsewhere: RCSB PDB 4KTC · PDBe 4KTC · UniProt P26662
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.