Research workbench
Crystal structure of PICK1 in complex with the small molecule inhibitor 1O
Analyse Crystal structure of PICK1 in complex with the small molecule inhibitor 1O in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6AR4
- Type
- protein
- Length
- 173 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prkca-binding protein
- UniProt
- Q9NRD5
- Ligands
- BQA
- Pockets
- 3 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prkca-binding protein | protein | 86 | 16% helix, 43% strand | Q9NRD5 |
| B | Prkca-binding protein | protein | 87 | 17% helix, 39% strand | Q9NRD5 |
Ligands and binding sites
- BQA · N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl) phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine · ligand · 2 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.39 | 0.80 | 12 | empty |
| 2 | 78 | 0.39 | 0.78 | 16 | empty |
| 3 | 70 | 0.38 | 0.78 | 15 | BQA |
Interfaces
1 interface between chains.
- A–B · 455 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6AR4 · Crystal structure of PICK1 in complex with the small molecule inhibitor 1o · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NRD5 · AlphaFold monomer V2.0 prediction for prkca-binding protein (Q9NRD5) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q9NRD5
- Elsewhere: RCSB PDB 6AR4 · PDBe 6AR4 · UniProt Q9NRD5
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