MolNFT v1 · #103964 · protein
Crystal structure of V30M mutant human transthyretin complexed with caffeic acid 1,1-dimethylallyl ester
4PWH: “Crystal structure of V30M mutant human transthyretin complexed with caffeic acid 1,1-dimethylallyl ester”. X-ray diffraction, 2 ligands (PWH, CA), 3 pockets (best druggability 0.35). MolNFT v1 #103964 on GenesisL1: 3D structure…
- PDB
- 4PWH
- Type
- protein
- Length
- 229 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Transthyretin
- UniProt
- P02766
- Ligands
- PWH, CA
- Pockets
- 3 · best druggability 0.35
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 | 113 | 6% helix, 54% strand | P02766 |
Ligands and binding sites
- PWH · 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains 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 | 85 | 0.35 | 0.75 | 16 | empty |
| 2 | 52 | 0.26 | 0.74 | 13 | empty |
| 3 | 51 | 0.23 | 0.72 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4PWH · Crystal structure of V30M mutant human transthyretin complexed with caffeic acid… · 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 4PWH · PDBe 4PWH · UniProt P02766
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