MolNFT v1 · #133026 · protein
Pandda analysis group deposition -- crystal structure of zika virus NS3 helicase in complex with Z62645406
5RHV: “Pandda analysis group deposition -- crystal structure of zika virus NS3 helicase in complex with Z62645406”. X-ray diffraction, 2 ligands (UR4, PO4), 3 pockets (best druggability 0.79). MolNFT v1 #133026 on GenesisL1: 3D structure…
- PDB
- 5RHV
- Type
- protein
- Length
- 435 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS3 helicase
- EC
- 3.4.21.91, 3.6.1.15, 3.6.4.13
- UniProt
- Q32ZE1
- Ligands
- UR4, PO4
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS3 helicase (EC 3.4.21.91, 3.6.1.15, 3.6.4.13) | protein | 435 | 33% helix, 19% strand | Q32ZE1 |
Ligands and binding sites
- UR4 · 2-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.79 | 0.81 | 91 | EDO, PO4, MPD |
| 2 | 209 | 0.57 | 0.80 | 39 | PO4 |
| 3 | 63 | 0.31 | 0.75 | 15 | empty |
Compared structures
- 5RHV · PanDDA analysis group deposition -- Crystal Structure of Zika virus NS3 Helicase in… · 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 5RHV · PDBe 5RHV · UniProt Q32ZE1
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