MolNFT v1 · #18910 · protein
Crystal structure of the shank PDZ-ligand complex reveals a class I PDZ interaction and a novel PDZ-PDZ dimerization
1Q3O · SHANK1: “Crystal structure of the shank PDZ-ligand complex reveals a class I PDZ interaction and a novel PDZ-PDZ…”. X-ray diffraction, 1 ligand (BR), 3 pockets (best druggability 0.65). MolNFT v1 #18910 on GenesisL1: 3D structure…
- PDB
- 1Q3O
- Type
- protein
- Length
- 208 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SHANK1
- UniProt
- Q9WV48
- Ligands
- BR
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SHANK1 | protein | 104 | 13% helix, 38% strand | Q9WV48 |
| B | SHANK1 | protein | 104 | 14% helix, 42% strand | Q9WV48 |
Ligands and binding sites
- BR · Bromide ion · ion · 5 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 100 | 0.65 | 0.90 | 23 | BR |
| 2 | 66 | 0.30 | 0.74 | 11 | empty |
| 3 | 56 | 0.28 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 650 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1Q3O · Crystal structure of the Shank PDZ-ligand complex reveals a class I PDZ interaction and a… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9WV48 · AlphaFold monomer V2.0 prediction for SH3 and multiple ankyrin repeat domains protein 1… · a predicted model of the same protein · chain B against A, TM-score 0.91
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 Q9WV48
- Elsewhere: RCSB PDB 1Q3O · PDBe 1Q3O · UniProt Q9WV48
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