MolNFT v2 · #15721 · protein
Crystal Structures of Human Prostatic Acid Phosphatase in Complex with a Phosphate Ion and alpha-Benzylaminobenzylphosphonic Acid Update the Mechanistic Picture and Offer New Insights into Inhibitor Design
1ND6: “Crystal Structures of Human Prostatic Acid Phosphatase in Complex with a Phosphate Ion and…”. X-ray diffraction at 2.4, 4 ligands (GLY, NAG, MAN), 17 pockets (best druggability 0.83). MolNFT v2 #15721 on GenesisL1: 3D structure…
- PDB
- 1ND6
- Type
- protein
- Length
- 1,369 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.4
- Source
- Homo sapiens
- Molecule
- prostatic acid phosphatase
- EC
- 3.1.3.2
- UniProt
- P15309
- Ligands
- GLY, NAG, MAN, PO4
- Pockets
- 17 · best druggability 0.83
Structure
x-ray diffraction · resolution 2.4 · 2 distinct chains · 46% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | prostatic acid phosphatase (EC 3.1.3.2) | protein | 342 | 47% helix, 15% strand | P15309 |
| B | prostatic acid phosphatase (EC 3.1.3.2) | protein | 343 | 46% helix, 14% strand | P15309 |
Ligands and binding sites
- GLY · Glycine · ligand · chains B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 12 copies · chains A, B, C, D
- MAN · alpha-D-mannopyranose · sugar · 9 copies
- PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
- 1PE · Pentaethylene glycol · additive · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1076 | 0.83 | 0.84 | 123 | PO4, 1PE |
| 2 | 854 | 0.82 | 0.84 | 69 | empty |
| 3 | 504 | 0.73 | 0.82 | 55 | empty |
| 4 | 236 | 0.59 | 0.79 | 29 | PO4 |
| 5 | 157 | 0.55 | 0.81 | 27 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1547 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1514 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 610 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 481 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 311 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide, 7 glycan (disulfide, N-glycosylation).
Compared structures
- 1ND6 · Crystal structures of human prostatic acid phosphatase in complex with a phosphate ion… · the same entry in another collection · chain D against D, TM-score 1.00
- P15309 · AlphaFold monomer V2.0 prediction for prostatic acid phosphatase (P15309) · 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 P15309
- Elsewhere: RCSB PDB 1ND6 · PDBe 1ND6 · UniProt P15309
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