MolNFT v1 · #124212 · protein
Crystal structure of zikv NS3 helicase in complex with ATP and MN2+
5K8I: “Crystal structure of zikv NS3 helicase in complex with ATP and MN2+”. X-ray diffraction, 3 ligands (ATP, MN, CL), 4 pockets (best druggability 0.83). MolNFT v1 #124212 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5K8I
- Type
- protein
- Length
- 436 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zikv NS3 helicase
- Ligands
- ATP, MN, CL
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Zikv NS3 helicase | protein | 436 | 33% helix, 19% strand | — |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · chains A
- MN · Manganese (II) ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1147 | 0.83 | 0.84 | 87 | CL |
| 2 | 207 | 0.56 | 0.79 | 37 | ATP, MN |
| 3 | 55 | 0.36 | 0.79 | 13 | empty |
| 4 | 50 | 0.36 | 0.80 | 14 | empty |
Compared structures
- 5K8I · Crystal structure of ZIKV NS3 helicase in complex with ATP and Mn2+ · 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
- Elsewhere: RCSB PDB 5K8I · PDBe 5K8I
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