MolNFT v1 · #18911 · protein
Crystal structure of the shank PDZ-ligand complex reveals a class I PDZ interaction and a novel PDZ-PDZ dimerization
1Q3P · SHANK1: “Crystal structure of the shank PDZ-ligand complex reveals a class I PDZ interaction and a novel PDZ-PDZ…”. X-ray diffraction, 1 pocket (best druggability 0.64). MolNFT v1 #18911 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1Q3P
- Type
- protein
- Length
- 213 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SHANK1; C-terminal hexapeptide from guanylate kinase- associated protein
- UniProt
- Q9WV48
- Pockets
- 1 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 14% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SHANK1 | protein | 98 | 15% helix, 36% strand | Q9WV48 |
| B | SHANK1 | protein | 103 | 15% helix, 43% strand | Q9WV48 |
| C, D | C-terminal hexapeptide from guanylate kinase- associated protein | protein | 6 | 0% helix, 50% strand | — |
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 166 | 0.64 | 0.85 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 593 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 552 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 541 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 1Q3P · 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 A against A, TM-score 0.95
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 1Q3P · PDBe 1Q3P · UniProt Q9WV48
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