MolNFT v1 · #117936 · protein
Crystal structure of human transthyretin in complex with luteolin-cl at 1.25 a resolution
5EN3: “Crystal structure of human transthyretin in complex with luteolin-cl at 1.25 a resolution”. X-ray diffraction, 2 ligands (7LU, NA), 2 pockets (best druggability 0.32). MolNFT v1 #117936 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5EN3
- Type
- protein
- Length
- 231 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- 7LU, NA
- Pockets
- 2 · best druggability 0.32
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transthyretin | protein | 116 | 6% helix, 51% strand | P02766 |
| B | Transthyretin | protein | 115 | 6% helix, 53% strand | P02766 |
Ligands and binding sites
- 7LU · 2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains A
- GOL · Glycerol · additive · 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 | 67 | 0.32 | 0.76 | 14 | GOL |
| 2 | 64 | 0.32 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 929 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 5EN3 · Crystal structure of human transthyretin in complex with luteolin-Cl at 1.25 A resolution · 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 5EN3 · PDBe 5EN3 · UniProt P02766
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