MolNFT v1 · #123989 · protein
Human ttr altered by a rhenium tris-carbonyl pyta-C12 derivative
5K1N · Transthyretin: “Human ttr altered by a rhenium tris-carbonyl pyta-C12 derivative”. X-ray diffraction, 1 ligand (RE), 2 pockets (best druggability 0.70). MolNFT v1 #123989 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5K1N
- Type
- protein
- Length
- 231 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- RE
- Pockets
- 2 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transthyretin | protein | 115 | 6% helix, 50% strand | P02766 |
| B | Transthyretin | protein | 116 | 5% helix, 51% strand | P02766 |
Ligands and binding sites
- RE · Rhenium · metal · 3 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
- ACT · Acetate ion · additive · chains A
- DMS · Dimethyl sulfoxide · additive · chains B
- IMD · Imidazole · additive · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 240 | 0.70 | 0.85 | 37 | RE |
| 2 | 110 | 0.43 | 0.77 | 22 | PEG |
Interfaces
1 interface between chains.
- A–B · 763 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5K1N · Human TTR altered by a rhenium tris-carbonyl Pyta-C12 derivative · 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 5K1N · PDBe 5K1N · UniProt P02766
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