MolNFT v1 · #78196 · protein
Transaldolase from thermoplasma acidophilum in complex with D- erythrose 4-phosphate
3S1U · Probable transaldolase: “Transaldolase from thermoplasma acidophilum in complex with D- erythrose 4-phosphate”. X-ray diffraction, 2 ligands (E4P, CL), 9 pockets (best druggability 0.61). MolNFT v1 #78196 on GenesisL1: 3D structure…
- PDB
- 3S1U
- Type
- protein
- Length
- 1,099 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable transaldolase
- EC
- 2.2.1.2
- UniProt
- Q9HKI3
- Ligands
- E4P, CL
- Pockets
- 9 · best druggability 0.61
Structure
x-ray diffraction · 3 distinct chains · 52% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Probable transaldolase (EC 2.2.1.2) | protein | 218 | 52% helix, 17% strand | Q9HKI3 |
| B | Probable transaldolase (EC 2.2.1.2) | protein | 217 | 52% helix, 18% strand | Q9HKI3 |
| C, D | Probable transaldolase (EC 2.2.1.2) | protein | 223 | 51% helix, 17% strand | Q9HKI3 |
Ligands and binding sites
- E4P · Erythose-4-phosphate · ligand · 5 copies · chains A, B, C, D, E
- CL · Chloride ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 232 | 0.61 | 0.80 | 38 | E4P |
| 2 | 188 | 0.57 | 0.81 | 27 | E4P |
| 3 | 165 | 0.57 | 0.81 | 27 | E4P |
| 4 | 124 | 0.45 | 0.78 | 27 | E4P |
| 5 | 102 | 0.42 | 0.78 | 25 | E4P |
Interfaces
5 interfaces between chains.
- C–D · 1936 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1870 Ų buried · 13 hydrogen bonds · protein-protein
- A–E · 1524 Ų buried · 12 hydrogen bonds · protein-protein
- D–E · 1523 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1384 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3S1U · Transaldolase from Thermoplasma acidophilum in complex with D-erythrose 4-phosphate · the same entry in another collection · chain E against E, TM-score 1.00
- Q9HKI3 · AlphaFold monomer V2.0 prediction for probable transaldolase (Q9HKI3) · a predicted model of the same protein · chain C 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 Q9HKI3
- Elsewhere: RCSB PDB 3S1U · PDBe 3S1U · UniProt Q9HKI3
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