Research workbench
Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2162
Analyse Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus 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
- 7ZWK
- Type
- protein
- Length
- 198 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2
- Source
- Zika virus; SYNTHETIC CONSTRUCT
- Molecule
- Serine protease subunit NS2B; Serine protease NS3…
- EC
- 3.4.21.91, 3.6.1.15, 3.6.4.13
- UniProt
- Q32ZE1
- Ligands
- SO4
- Pockets
- 1 · best druggability 0.42
Structure
x-ray diffraction · resolution 2 · 3 distinct chains · 5% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease subunit NS2B | protein | 38 | 0% helix, 47% strand | Q32ZE1 |
| B | Serine protease NS3 (EC 3.4.21.91, 3.6.1.15, 3.6.4.13) | protein | 153 | 5% helix, 46% strand | Q32ZE1 |
| C | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside | protein | 7 | 43% helix, 0% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 131 | 0.42 | 0.75 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1935 Ų buried · 27 hydrogen bonds · protein-protein
- B–C · 373 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 111 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 d-amino, 1 modified (D-amino acid, nonstandard).
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 Q32ZE1
- Elsewhere: RCSB PDB 7ZWK · PDBe 7ZWK · UniProt Q32ZE1
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