MolNFT v1 · #106080 · protein
Crystal structure of WW3 domain of itch in complex with txnip peptide
4ROF · E3 ubiquitin-protein ligase itchy homolog: “Crystal structure of WW3 domain of itch in complex with txnip peptide”. X-ray diffraction, 1 ligand (NH2), 1 pocket (best druggability 0.35). MolNFT v1 #106080 on GenesisL1: 3D structure…
- PDB
- 4ROF
- Type
- protein
- Length
- 92 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- E3 ubiquitin-protein ligase itchy homolog; Thioredoxin-interacting protein
- EC
- 6.3.2.-
- UniProt
- Q96J02, Q9H3M7
- Ligands
- NH2
- Pockets
- 1 · best druggability 0.35
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | E3 ubiquitin-protein ligase itchy homolog (EC 6.3.2.-) | protein | 36 | 8% helix, 36% strand | Q96J02 |
| C, D | Thioredoxin-interacting protein | protein | 10 | 40% helix, 0% strand | Q9H3M7 |
Ligands and binding sites
- NH2 · Amino group · ion · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 106 | 0.35 | 0.73 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–C · 423 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 397 Ų buried · 4 hydrogen bonds · protein-protein
- C–D · 183 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4ROF · Crystal Structure of WW3 domain of ITCH in complex with TXNIP peptide · the same entry in another collection · chain A against A, TM-score 1.00
- Q96J02 · AlphaFold monomer V2.0 prediction for E3 ubiquitin-protein ligase itchy homolog (Q96J02) · a predicted model of the same protein · chain A against A, TM-score 0.89
- Q9H3M7 · AlphaFold monomer V2.0 prediction for thioredoxin-interacting protein (Q9H3M7) · a predicted model of the same protein · chain C against A, TM-score 0.50
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 Q96J02
- Every structure of UniProt Q9H3M7
- Elsewhere: RCSB PDB 4ROF · PDBe 4ROF · UniProt Q96J02 · UniProt Q9H3M7
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