Research workbench
Crystal structure of unlinked NS2B_NS3 protease from zika virus in complex with boronate inhibitor mi-2270
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
- 7ZNO
- Type
- protein
- Length
- 193 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease subunit NS2B; Serine protease NS3
- EC
- 3.4.21.91, 3.6.1.15, 3.6.4.13
- UniProt
- Q32ZE1
- Ligands
- JQI
- Pockets
- 1 · best druggability 0.43
Structure
x-ray diffraction · 2 distinct chains · 2% helix, 47% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease subunit NS2B | protein | 39 | 0% helix, 46% strand | Q32ZE1 |
| B | Serine protease NS3 (EC 3.4.21.91, 3.6.1.15, 3.6.4.13) | protein | 154 | 3% helix, 47% strand | Q32ZE1 |
Ligands and binding sites
- JQI · [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl) phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid · ligand · chains A, B
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 | 0.43 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1971 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7ZNO · Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Boronate… · 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 Q32ZE1
- Elsewhere: RCSB PDB 7ZNO · PDBe 7ZNO · UniProt Q32ZE1
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