MolNFT v1 · #51151 · protein
The crystal crystal structure of the esta protein, a virulence factor esta protein from streptococcus pneumonia
2UZ0 · Tributyrin esterase: “The crystal crystal structure of the esta protein, a virulence factor esta protein from streptococcus…”. X-ray diffraction, 1 ligand (CA), 16 pockets (best druggability 0.88). MolNFT v1 #51151 on GenesisL1: 3D…
- PDB
- 2UZ0
- Type
- protein
- Length
- 999 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tributyrin esterase
- UniProt
- Q97S09
- Ligands
- CA
- Pockets
- 16 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tributyrin esterase | protein | 253 | 34% helix, 22% strand | Q97S09 |
| B | Tributyrin esterase | protein | 252 | 34% helix, 22% strand | Q97S09 |
| C | Tributyrin esterase | protein | 249 | 35% helix, 22% strand | Q97S09 |
| D | Tributyrin esterase | protein | 245 | 33% helix, 22% strand | Q97S09 |
Ligands and binding sites
- CA · Calcium ion · metal · 2 copies · chains A, C, B, D
- GOL · Glycerol · additive · 6 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 775 | 0.88 | 0.92 | 72 | EDO |
| 2 | 422 | 0.71 | 0.81 | 53 | GOL |
| 3 | 465 | 0.68 | 0.79 | 60 | GOL, EDO |
| 4 | 356 | 0.68 | 0.81 | 42 | GOL |
| 5 | 322 | 0.61 | 0.78 | 40 | GOL |
Interfaces
6 interfaces between chains.
- B–D · 1062 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 1031 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 1020 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 1010 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 1009 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 28 modified (engineered).
Compared structures
- 2UZ0 · The Crystal crystal structure of the estA protein, a virulence factor estA protein from… · 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 Q97S09
- Elsewhere: RCSB PDB 2UZ0 · PDBe 2UZ0 · UniProt Q97S09
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