MolNFT v1 · #79220 · protein
Crystal structure of the taurine catabolism dioxygenase, taud from mycobacterium marinum
3SWT: “Crystal structure of the taurine catabolism dioxygenase, taud from mycobacterium marinum”. X-ray diffraction, 1 ligand (FE), 4 pockets (best druggability 0.73). MolNFT v1 #79220 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3SWT
- Type
- protein
- Length
- 490 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Taurine catabolism dioxygenase, taud
- UniProt
- B2HD26
- Ligands
- FE
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Taurine catabolism dioxygenase, taud | protein | 244 | 23% helix, 30% strand | B2HD26 |
| B | Taurine catabolism dioxygenase, taud | protein | 246 | 22% helix, 30% strand | B2HD26 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 589 | 0.73 | 0.81 | 72 | empty |
| 2 | 112 | 0.51 | 0.81 | 27 | empty |
| 3 | 91 | 0.41 | 0.78 | 14 | FE |
| 4 | 60 | 0.31 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 612 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3SWT · Crystal Structure of the Taurine catabolism dioxygenase, TauD from Mycobacterium marinum · 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 B2HD26
- Elsewhere: RCSB PDB 3SWT · PDBe 3SWT · UniProt B2HD26
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