MolNFT v1 · #108757 · protein
Structure of the CDC25B phosphatase catalytic domain with bound inhibitor
4WH9 · M-phase inducer phosphatase 2: “Structure of the CDC25B phosphatase catalytic domain with bound inhibitor”. X-ray diffraction, 2 ligands (3M8, SO4), 3 pockets (best druggability 0.43). MolNFT v1 #108757 on GenesisL1: 3D structure…
- PDB
- 4WH9
- Type
- protein
- Length
- 177 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- M-phase inducer phosphatase 2
- EC
- 3.1.3.48
- UniProt
- P30305
- Ligands
- 3M8, SO4
- Pockets
- 3 · best druggability 0.43
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | M-phase inducer phosphatase 2 (EC 3.1.3.48) | protein | 177 | 33% helix, 17% strand | P30305 |
Ligands and binding sites
- 3M8 · 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · chains A
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 | 84 | 0.43 | 0.80 | 17 | 3M8 |
| 2 | 54 | 0.36 | 0.79 | 14 | GOL |
| 3 | 69 | 0.34 | 0.76 | 18 | empty |
Compared structures
- 4WH9 · Structure of the CDC25B Phosphatase Catalytic Domain with Bound Inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P30305 · AlphaFold monomer V2.0 prediction for M-phase inducer phosphatase 2 (P30305) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P30305
- Elsewhere: RCSB PDB 4WH9 · PDBe 4WH9 · UniProt P30305
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