MolNFT v1 · #108361 · protein
Crystal structure of ESPG3 from the esx-3 type VII secretion system of M. smegmatis
4W4J: “Crystal structure of ESPG3 from the esx-3 type VII secretion system of M. smegmatis”. X-ray diffraction, 1 ligand (SO4), 5 pockets (best druggability 0.80). MolNFT v1 #108361 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4W4J
- Type
- protein
- Length
- 529 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ESPG3
- UniProt
- A0QQ45
- Ligands
- SO4
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ESPG3 | protein | 266 | 33% helix, 31% strand | A0QQ45 |
| B | ESPG3 | protein | 263 | 33% helix, 30% strand | A0QQ45 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1041 | 0.80 | 0.81 | 112 | empty |
| 2 | 238 | 0.61 | 0.80 | 26 | empty |
| 3 | 232 | 0.60 | 0.80 | 30 | empty |
| 4 | 221 | 0.58 | 0.79 | 23 | empty |
| 5 | 51 | 0.29 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 942 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 modified (engineered).
Compared structures
- 4W4J · Crystal structure of EspG3 from the ESX-3 type VII secretion system of M. smegmatis · the same entry in another collection · chain A against A, TM-score 1.00
- A0QQ45 · AlphaFold monomer V2.0 prediction for esx-3 secretion-associated protein ESPG3 (A0QQ45) · a predicted model of the same protein · chain B 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 A0QQ45
- Elsewhere: RCSB PDB 4W4J · PDBe 4W4J · UniProt A0QQ45
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