MolNFT v1 · #106791 · protein
Dual binding mode for 3-(9H-fluoren-9-YLIDENEAMINOOXY)PROPANOIC acid binding to human transthyretin (ttr)
4TQ8: “Dual binding mode for 3-(9H-fluoren-9-YLIDENEAMINOOXY)PROPANOIC acid binding to human transthyretin (ttr)”. X-ray diffraction, 1 ligand (7BD), 3 pockets (best druggability 0.36). MolNFT v1 #106791 on GenesisL1: 3D structure, binding…
- PDB
- 4TQ8
- Type
- protein
- Length
- 232 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- 7BD
- Pockets
- 3 · best druggability 0.36
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transthyretin | protein | 116 | 6% helix, 53% strand | P02766 |
| B | Transthyretin | protein | 116 | 7% helix, 53% strand | P02766 |
Ligands and binding sites
- 7BD · 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 77 | 0.36 | 0.77 | 16 | empty |
| 2 | 50 | 0.35 | 0.79 | 10 | EDO |
| 3 | 56 | 0.28 | 0.75 | 13 | EDO |
Interfaces
1 interface between chains.
- A–B · 949 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4TQ8 · Dual binding mode for 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid binding to Human… · 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 P02766
- Elsewhere: RCSB PDB 4TQ8 · PDBe 4TQ8 · UniProt P02766
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