MolNFT v1 · #66621 · protein
Crystal structure of a complex between protein phosphatase 1 alpha (PP1) and the PP1 binding and PDZ domains of neurabin
3HVQ · SERINE/THREONINE-protein phosphatase PP1-alpha catalytic…: “Crystal structure of a complex between protein phosphatase 1 alpha (PP1) and the PP1 binding and PDZ domains…”. X-ray diffraction, 2 ligands (MN, PO4), 9 pockets (best…
- PDB
- 3HVQ
- Type
- protein
- Length
- 810 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit; Neurabin-1
- EC
- 3.1.3.16
- UniProt
- P62136, O35867
- Ligands
- MN, PO4
- Pockets
- 9 · best druggability 0.68
Structure
x-ray diffraction · 3 distinct chains · 28% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit (EC 3.1.3.16) | protein | 294 | 34% helix, 20% strand | P62136 |
| C | Neurabin-1 | protein | 157 | 18% helix, 33% strand | O35867 |
| D | Neurabin-1 | protein | 65 | 22% helix, 17% strand | O35867 |
Ligands and binding sites
- MN · Manganese (II) ion · metal · 4 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 607 | 0.68 | 0.77 | 75 | empty |
| 2 | 263 | 0.60 | 0.79 | 27 | GOL |
| 3 | 175 | 0.47 | 0.76 | 21 | empty |
| 4 | 76 | 0.41 | 0.80 | 21 | empty |
| 5 | 100 | 0.36 | 0.75 | 19 | empty |
Interfaces
4 interfaces between chains.
- A–C · 2115 Ų buried · 36 hydrogen bonds · protein-protein
- B–D · 2093 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 424 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 406 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3HVQ · Crystal structure of a complex between Protein Phosphatase 1 alpha (PP1) and the PP1… · the same entry in another collection · chain A against A, TM-score 1.00
- P62136 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase PP1-alpha… · a predicted model of the same protein · chain A against A, TM-score 1.00
- O35867 · AlphaFold monomer V2.0 prediction for neurabin-1 (O35867) · a predicted model of the same protein · chain C against A, TM-score 0.92
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 P62136
- Every structure of UniProt O35867
- Elsewhere: RCSB PDB 3HVQ · PDBe 3HVQ · UniProt P62136 · UniProt O35867
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