MolNFT v1 · #9808 · protein
Beta-CATENIN/PHOSPHORYLATED E-cadherin complex
1I7W: “Beta-CATENIN/PHOSPHORYLATED E-cadherin complex”. X-ray diffraction, 2 ligands (ZN, CL), 10 pockets (best druggability 0.63). MolNFT v1 #9808 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1I7W
- Type
- protein
- Length
- 1,120 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-catenin; Epithelial-cadherin
- UniProt
- Q02248, P09803
- Ligands
- ZN, CL
- Pockets
- 10 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 71% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-catenin | protein | 500 | 75% helix, 0% strand | Q02248 |
| B | Epithelial-cadherin | protein | 51 | 27% helix, 0% strand | P09803 |
| C | Beta-catenin | protein | 509 | 76% helix, 0% strand | Q02248 |
| D | Epithelial-cadherin | protein | 60 | 37% helix, 3% strand | P09803 |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, C
- CL · Chloride ion · ion · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 352 | 0.63 | 0.79 | 50 | empty |
| 2 | 244 | 0.63 | 0.82 | 40 | empty |
| 3 | 110 | 0.60 | 0.86 | 20 | empty |
| 4 | 164 | 0.59 | 0.83 | 24 | empty |
| 5 | 63 | 0.52 | 0.86 | 16 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2813 Ų buried · 43 hydrogen bonds · protein-protein
- A–B · 2377 Ų buried · 33 hydrogen bonds · protein-protein
- A–C · 969 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 11 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
- 1I7W · Beta-CATENIN/PHOSPHORYLATED E-cadherin complex · the same entry in another collection · chain D against D, TM-score 1.00
- Q02248 · AlphaFold monomer V2.0 prediction for catenin beta-1 (Q02248) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P09803 · AlphaFold monomer V2.0 prediction for cadherin-1 (P09803) · a predicted model of the same protein · chain D against A, TM-score 0.35
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 Q02248
- Every structure of UniProt P09803
- Elsewhere: RCSB PDB 1I7W · PDBe 1I7W · UniProt Q02248 · UniProt P09803
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