MolNFT v1 · #17395 · protein
Crystal structure of taud with iron, alpha-ketoglutarate and taurine bound at pH 7.5
1OS7 · Alpha-ketoglutarate-dependent taurine dioxygenase: “Crystal structure of taud with iron, alpha-ketoglutarate and taurine bound at pH 7.5”. X-ray diffraction, 3 ligands (AKG, TAU, FE2), 14 pockets (best druggability 0.79). MolNFT v1…
- PDB
- 1OS7
- Type
- protein
- Length
- 1,121 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-ketoglutarate-dependent taurine dioxygenase
- EC
- 1.14.11.17
- UniProt
- P37610
- Ligands
- AKG, TAU, FE2
- Pockets
- 14 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-ketoglutarate-dependent taurine dioxygenase (EC 1.14.11.17) | protein | 281 | 25% helix, 28% strand | P37610 |
| B, C, D | Alpha-ketoglutarate-dependent taurine dioxygenase (EC 1.14.11.17) | protein | 280 | 25% helix, 27% strand | P37610 |
Ligands and binding sites
- AKG · 2-oxoglutaric acid · ligand · 4 copies · chains A, B, C, D
- TAU · 2-aminoethanesulfonic acid · ligand · 3 copies · chains A, B, C
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.79 | 0.80 | 97 | empty |
| 2 | 82 | 0.74 | 0.97 | 21 | FE2, AKG |
| 3 | 297 | 0.74 | 0.86 | 45 | FE2, AKG |
| 4 | 211 | 0.69 | 0.86 | 38 | FE2, AKG |
| 5 | 157 | 0.65 | 0.86 | 32 | FE2, AKG |
Interfaces
6 interfaces between chains.
- A–B · 952 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 924 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 571 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 557 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 257 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1OS7 · Crystal structure of TauD with iron, alpha-ketoglutarate and Taurine bound at pH 7.5 · the same entry in another collection · chain A against A, TM-score 1.00
- P37610 · AlphaFold monomer V2.0 prediction for alpha-ketoglutarate-dependent taurine dioxygenase… · 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 P37610
- Elsewhere: RCSB PDB 1OS7 · PDBe 1OS7 · UniProt P37610
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