Research workbench
Wild-type transthyretin in complex with 2-boronic acid-1-[(1E)-2-(3- boronic ACID)ETHENYL]-4-chlorobenzene
Analyse Wild-type transthyretin in complex with 2-boronic acid-1-[(1E)-2-(3- boronic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U4G
- Type
- protein
- Length
- 231 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- 7UV
- Pockets
- 3 · best druggability 0.30
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 | 115 | 5% helix, 53% strand | P02766 |
Ligands and binding sites
- 7UV · (3-{(E)-2-[2-chloro-4-(hydroxyboranyl) phenyl]ethenyl}phenyl)boronic acid · ligand · 2 copies · chains A, B
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 | 62 | 0.30 | 0.75 | 16 | empty |
| 2 | 56 | 0.30 | 0.75 | 13 | empty |
| 3 | 65 | 0.29 | 0.73 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 930 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 5U4G · Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic… · 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 5U4G · PDBe 5U4G · UniProt P02766
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