MolNFT v1 · #38971 · protein
Transition state analogue of apha class B acid PHOSPHATASE/PHOSPHOTRANSFERASE (aluminium fluoride complex)
2HF7: “Transition state analogue of apha class B acid PHOSPHATASE/PHOSPHOTRANSFERASE (aluminium fluoride complex)”. X-ray diffraction, 2 ligands (AF3, MG), 5 pockets (best druggability 0.66). MolNFT v1 #38971 on GenesisL1: 3D structure…
- PDB
- 2HF7
- Type
- protein
- Length
- 422 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Class B acid phosphatase
- EC
- 3.1.3.2
- UniProt
- P0AE22
- Ligands
- AF3, MG
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Class B acid phosphatase (EC 3.1.3.2) | protein | 211 | 36% helix, 16% strand | P0AE22 |
Ligands and binding sites
- AF3 · Aluminum fluoride · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 265 | 0.66 | 0.83 | 34 | MG, AF3 |
| 2 | 232 | 0.58 | 0.79 | 32 | MG, AF3 |
| 3 | 67 | 0.40 | 0.79 | 18 | empty |
| 4 | 62 | 0.37 | 0.79 | 16 | empty |
| 5 | 55 | 0.30 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1389 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 2HF7 · Transition State Analogue of AphA class B Acid Phosphatase/Phosphotransferase (Aluminium… · the same entry in another collection · chain A against A, TM-score 1.00
- P0AE22 · AlphaFold monomer V2.0 prediction for class B acid phosphatase (P0AE22) · a predicted model of the same protein · chain A 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 P0AE22
- Elsewhere: RCSB PDB 2HF7 · PDBe 2HF7 · UniProt P0AE22
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