Research workbench
Crystal structure of zika NS2B-NS3 protease with compound MI2201
Analyse Crystal structure of zika NS2B-NS3 protease with compound MI2201 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7VLG
- Type
- protein
- Length
- 192 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine protease subunit NS2B; NS3 protease
- EC
- 3.4.21.91, 3.6.1.15, 3.6.4.13, 2.1.1.56, 2.1.1.57, 2.7.7.48
- UniProt
- Q32ZE1, A0A142IX72
- Ligands
- 7PZ, SO4
- Pockets
- 1 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 4% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine protease subunit NS2B (EC 3.4.21.91, 3.6.1.15, 3.6.4.13, 2.1.1.56, 2.1.1.57, 2.7.7.48) | protein | 38 | 0% helix, 47% strand | Q32ZE1 |
| B | NS3 protease | protein | 154 | 5% helix, 48% strand | A0A142IX72 |
Ligands and binding sites
- 7PZ · 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine · ligand · chains A, B
- SO4 · Sulfate ion · ion · chains A
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 | 127 | 0.39 | 0.74 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 2033 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 7VLG · Crystal structure of Zika NS2B-NS3 protease with compound MI2201 · 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
- Every structure of UniProt A0A142IX72
- Elsewhere: RCSB PDB 7VLG · PDBe 7VLG · UniProt Q32ZE1 · UniProt A0A142IX72
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