MolNFT v1 · #109245 · protein
Unda complexed with beta-hydroxydodecanoic acid
4WX0 · TENA/THI-4 family protein: “Unda complexed with beta-hydroxydodecanoic acid”. X-ray diffraction, 4 ligands (HXD, FE, SO4), 6 pockets (best druggability 0.79). MolNFT v1 #109245 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4WX0
- Type
- protein
- Length
- 511 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TENA/THI-4 family protein
- UniProt
- Q4K8M0
- Ligands
- HXD, FE, SO4, PER
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 77% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TENA/THI-4 family protein | protein | 256 | 77% helix, 0% strand | Q4K8M0 |
| B | TENA/THI-4 family protein | protein | 255 | 77% helix, 0% strand | Q4K8M0 |
Ligands and binding sites
- HXD · (3R)-3-hydroxydodecanoic acid · ligand · 2 copies · chains A, B
- FE · Fe (III) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 8 copies · chains A, B
- PER · Peroxide ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 119 | 0.79 | 0.97 | 24 | HXD |
| 2 | 113 | 0.78 | 0.97 | 23 | HXD |
| 3 | 739 | 0.69 | 0.76 | 77 | empty |
| 4 | 91 | 0.42 | 0.78 | 23 | empty |
| 5 | 98 | 0.42 | 0.78 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 823 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4WX0 · UndA complexed with beta-hydroxydodecanoic acid · 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 Q4K8M0
- Elsewhere: RCSB PDB 4WX0 · PDBe 4WX0 · UniProt Q4K8M0
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