MolNFT v1 · #91455 · protein
Crystal structure of a multiple inositol polyphosphate phosphatase
4FDU · Putative multiple inositol polyphosphate histidine…: “Crystal structure of a multiple inositol polyphosphate phosphatase”. X-ray diffraction, 1 ligand (IHS), 6 pockets (best druggability 0.76). MolNFT v1 #91455 on GenesisL1: 3D…
- PDB
- 4FDU
- Type
- protein
- Length
- 792 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative multiple inositol polyphosphate histidine phosphatase 1
- UniProt
- Q89YI8
- Ligands
- IHS
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 57% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative multiple inositol polyphosphate histidine phosphatase 1 | protein | 397 | 56% helix, 13% strand | Q89YI8 |
| B | Putative multiple inositol polyphosphate histidine phosphatase 1 | protein | 395 | 57% helix, 13% strand | Q89YI8 |
Ligands and binding sites
- IHS · D-myo-inositol-hexasulphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1077 | 0.76 | 0.78 | 96 | empty |
| 2 | 531 | 0.68 | 0.78 | 50 | IHS |
| 3 | 524 | 0.67 | 0.78 | 47 | IHS |
| 4 | 180 | 0.61 | 0.82 | 29 | empty |
| 5 | 50 | 0.44 | 0.84 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 597 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4FDU · Crystal Structure of a Multiple Inositol Polyphosphate Phosphatase · the same entry in another collection · 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 Q89YI8
- Elsewhere: RCSB PDB 4FDU · PDBe 4FDU · UniProt Q89YI8
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