MolNFT v1 · #99140 · protein
Crystal structure of virulence effector TSE3 in complex with neutralizer TSI3
4LUQ · Uncharacterized protein: “Crystal structure of virulence effector TSE3 in complex with neutralizer TSI3”. X-ray diffraction, 1 ligand (CA), 11 pockets (best druggability 0.74). MolNFT v1 #99140 on GenesisL1: 3D structure, binding…
- PDB
- 4LUQ
- Type
- protein
- Length
- 1,067 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized protein
- UniProt
- Q9HYC5, Q9HYC4
- Ligands
- CA
- Pockets
- 11 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Uncharacterized protein | protein | 409 | 61% helix, 1% strand | Q9HYC5 |
| C | Uncharacterized protein | protein | 123 | 7% helix, 59% strand | Q9HYC4 |
| D | Uncharacterized protein | protein | 126 | 10% helix, 58% strand | Q9HYC4 |
Ligands and binding sites
- CA · Calcium ion · metal · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 978 | 0.74 | 0.77 | 93 | empty |
| 2 | 795 | 0.69 | 0.76 | 62 | empty |
| 3 | 102 | 0.42 | 0.77 | 20 | empty |
| 4 | 104 | 0.41 | 0.76 | 22 | empty |
| 5 | 131 | 0.40 | 0.74 | 15 | empty |
Interfaces
3 interfaces between chains.
- A–B · 452 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 185 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 125 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4LUQ · Crystal structure of virulence effector Tse3 in complex with neutralizer Tsi3 · the same entry in another collection · chain B against B, TM-score 1.00
- Q9HYC4 · AlphaFold monomer V2.0 prediction for immune protein TSI3 (Q9HYC4) · a predicted model of the same protein · chain C against A, TM-score 1.00
- Q9HYC5 · AlphaFold monomer V2.0 prediction for peptidoglycan muramidase TSE3 (Q9HYC5) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9HYC5
- Every structure of UniProt Q9HYC4
- Elsewhere: RCSB PDB 4LUQ · PDBe 4LUQ · UniProt Q9HYC5 · UniProt Q9HYC4
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