MolNFT v1 · #133117 · protein
Pandda analysis group deposition -- crystal structure of SARS-cov-2 helicase in complex with Z2027049478
5RLY: “Pandda analysis group deposition -- crystal structure of SARS-cov-2 helicase in complex with Z2027049478”. X-ray diffraction, 3 ligands (K34, ZN, PO4), 10 pockets (best druggability 0.74). MolNFT v1 #133117 on GenesisL1: 3D…
- PDB
- 5RLY
- Type
- protein
- Length
- 1,157 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Helicase
- EC
- 3.6.4.12, 3.6.4.13
- UniProt
- P0DTD1
- Ligands
- K34, ZN, PO4
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Helicase (EC 3.6.4.12, 3.6.4.13) | protein | 572 | 29% helix, 24% strand | P0DTD1 |
| B | Helicase (EC 3.6.4.12, 3.6.4.13) | protein | 585 | 29% helix, 24% strand | P0DTD1 |
Ligands and binding sites
- K34 · 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole · ligand · 3 copies · chains A, B
- ZN · Zinc ion · metal · 6 copies · chains A, B
- PO4 · Phosphate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 386 | 0.74 | 0.84 | 46 | empty |
| 2 | 320 | 0.72 | 0.84 | 47 | empty |
| 3 | 591 | 0.71 | 0.80 | 68 | PO4 |
| 4 | 320 | 0.65 | 0.80 | 44 | empty |
| 5 | 304 | 0.64 | 0.81 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 758 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5RLY · PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex… · 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 P0DTD1
- Elsewhere: RCSB PDB 5RLY · PDBe 5RLY · UniProt P0DTD1
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