MolNFT v1 · #110860 · protein
Crystal structure of V30M mutated transthyretin with bromide in complex with alpha-mangostin
4Y9C: “Crystal structure of V30M mutated transthyretin with bromide in complex with alpha-mangostin”. X-ray diffraction, 2 ligands (MKS, BR), 3 pockets (best druggability 0.38). MolNFT v1 #110860 on GenesisL1: 3D structure, binding sites…
- PDB
- 4Y9C
- Type
- protein
- Length
- 227 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- MKS, BR
- Pockets
- 3 · best druggability 0.38
Structure
x-ray diffraction · 2 distinct chains · 6% helix, 53% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Transthyretin | protein | 115 | 6% helix, 53% strand | P02766 |
| B | Transthyretin | protein | 112 | 6% helix, 53% strand | P02766 |
Ligands and binding sites
- MKS · 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one · ligand · 2 copies · chains A, B
- BR · Bromide ion · ion · 6 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 | 81 | 0.38 | 0.77 | 16 | empty |
| 2 | 94 | 0.35 | 0.74 | 24 | empty |
| 3 | 59 | 0.26 | 0.73 | 19 | BR |
Interfaces
1 interface between chains.
- A–B · 934 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4Y9C · Crystal structure of V30M mutated transthyretin with bromide in complex with… · 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 4Y9C · PDBe 4Y9C · UniProt P02766
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