MolNFT v1 · #163257 · protein
Crystal structure of bifidobacterium longum multiple inositol polyphosphate phosphatase complex with inositol hexasulfate
6RXE · Histidine acid phosphatase: “Crystal structure of bifidobacterium longum multiple inositol polyphosphate phosphatase complex with inositol…”. X-ray diffraction, 2 ligands (IHS, PO4), 7 pockets (best druggability 0.73). MolNFT v1…
- PDB
- 6RXE
- Type
- protein
- Length
- 1,005 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidine acid phosphatase
- UniProt
- B7GTV0
- Ligands
- IHS, PO4
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histidine acid phosphatase | protein | 499 | 46% helix, 13% strand | B7GTV0 |
| B | Histidine acid phosphatase | protein | 506 | 45% helix, 13% strand | B7GTV0 |
Ligands and binding sites
- IHS · D-myo-inositol-hexasulphate · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1023 | 0.73 | 0.77 | 107 | PO4 |
| 2 | 667 | 0.69 | 0.77 | 63 | IHS |
| 3 | 590 | 0.69 | 0.78 | 54 | IHS |
| 4 | 359 | 0.59 | 0.76 | 37 | empty |
| 5 | 111 | 0.36 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 682 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6RXE · Crystal Structure of Bifidobacterium longum 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 B7GTV0
- Elsewhere: RCSB PDB 6RXE · PDBe 6RXE · UniProt B7GTV0
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