MolNFT v1 · #142993 · protein
Crystal structure of protein phosphatase 1 bound to the natural inhibitor tautomycetin
6ALZ · SERINE/THREONINE-protein phosphatase PP1-alpha catalytic…: “Crystal structure of protein phosphatase 1 bound to the natural inhibitor tautomycetin”. X-ray diffraction, 3 ligands (BKM, MN, CL), 8 pockets (best druggability 0.57).…
- PDB
- 6ALZ
- Type
- protein
- Length
- 587 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit
- EC
- 3.1.3.16
- UniProt
- P62136
- Ligands
- BKM, MN, CL
- Pockets
- 8 · best druggability 0.57
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit (EC 3.1.3.16) | protein | 293 | 35% helix, 19% strand | P62136 |
| B | SERINE/THREONINE-protein phosphatase PP1-alpha catalytic subunit (EC 3.1.3.16) | protein | 294 | 33% helix, 19% strand | P62136 |
Ligands and binding sites
- BKM · (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid · ligand · 2 copies · chains A, B
- MN · Manganese (II) ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 164 | 0.57 | 0.82 | 33 | empty |
| 2 | 105 | 0.51 | 0.82 | 15 | empty |
| 3 | 96 | 0.39 | 0.76 | 14 | empty |
| 4 | 99 | 0.38 | 0.75 | 13 | empty |
| 5 | 59 | 0.35 | 0.78 | 15 | MN |
Interfaces
1 interface between chains.
- A–B · 736 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6ALZ · Crystal structure of Protein Phosphatase 1 bound to the natural inhibitor Tautomycetin · 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 B against A, TM-score 1.00
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
- Elsewhere: RCSB PDB 6ALZ · PDBe 6ALZ · UniProt P62136
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