MolNFT v1 · #179690 · protein
Ttgr C137I I141W M167L F168Y mutant in complex with resveratrol
7KD8 · Hth-type transcriptional regulator ttgr: “Ttgr C137I I141W M167L F168Y mutant in complex with resveratrol”. X-ray diffraction, 2 ligands (STL, MG), 6 pockets (best druggability 0.83). MolNFT v1 #179690 on GenesisL1: 3D structure…
- PDB
- 7KD8
- Type
- protein
- Length
- 830 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hth-type transcriptional regulator ttgr
- UniProt
- Q9AIU0
- Ligands
- STL, MG
- Pockets
- 6 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 76% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Hth-type transcriptional regulator ttgr | protein | 207 | 75% helix, 1% strand | Q9AIU0 |
| B, D | Hth-type transcriptional regulator ttgr | protein | 208 | 77% helix, 1% strand | Q9AIU0 |
Ligands and binding sites
- STL · Resveratrol · ligand · 4 copies · chains A, B, D, C
- MG · Magnesium ion · metal · 4 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 350 | 0.83 | 0.92 | 35 | STL |
| 2 | 430 | 0.83 | 0.90 | 44 | STL |
| 3 | 351 | 0.82 | 0.91 | 35 | STL |
| 4 | 433 | 0.82 | 0.90 | 41 | STL |
| 5 | 61 | 0.30 | 0.75 | 15 | empty |
Interfaces
3 interfaces between chains.
- D–C · 2225 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 2139 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 178 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7KD8 · TtgR C137I I141W M167L F168Y mutant in complex with resveratrol · the same entry in another collection · chain A against A, TM-score 1.00
- Q9AIU0 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator ttgr (Q9AIU0) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q9AIU0
- Elsewhere: RCSB PDB 7KD8 · PDBe 7KD8 · UniProt Q9AIU0
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