MolNFT v1 · #76995 · protein
Crystal structure of alpha-ketoglutarate-dependent taurine dioxygenase from mycobacterium avium, native form
3R1J: “Crystal structure of alpha-ketoglutarate-dependent taurine dioxygenase from mycobacterium avium, native form”. X-ray diffraction, 2 ligands (FE, CL), 2 pockets (best druggability 0.44). MolNFT v1 #76995 on GenesisL1: 3D structure…
- PDB
- 3R1J
- Type
- protein
- Length
- 487 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-ketoglutarate-dependent taurine dioxygenase
- EC
- 1.14.11.17
- UniProt
- A0QKQ0
- Ligands
- FE, CL
- Pockets
- 2 · best druggability 0.44
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-ketoglutarate-dependent taurine dioxygenase (EC 1.14.11.17) | protein | 246 | 23% helix, 31% strand | A0QKQ0 |
| B | Alpha-ketoglutarate-dependent taurine dioxygenase (EC 1.14.11.17) | protein | 241 | 23% helix, 31% strand | A0QKQ0 |
Ligands and binding sites
- FE · Fe (III) ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.44 | 0.79 | 20 | FE |
| 2 | 124 | 0.44 | 0.77 | 22 | FE |
Interfaces
1 interface between chains.
- A–B · 805 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3R1J · Crystal structure of Alpha-ketoglutarate-dependent taurine dioxygenase from Mycobacterium… · 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 A0QKQ0
- Elsewhere: RCSB PDB 3R1J · PDBe 3R1J · UniProt A0QKQ0
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