MolNFT v1 · #31745 · protein
Structure of the C252S mutant of selenomonas ruminantium ptp-like phytase
2B4U · Myo-inositol hexaphosphate phosphohydrolase: “Structure of the C252S mutant of selenomonas ruminantium ptp-like phytase”. X-ray diffraction, 2 ligands (SO4, CL), 6 pockets (best druggability 0.62). MolNFT v1 #31745 on GenesisL1: 3D…
- PDB
- 2B4U
- Type
- protein
- Length
- 628 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Myo-inositol hexaphosphate phosphohydrolase
- EC
- 3.1.3.72
- UniProt
- Q7WUJ1
- Ligands
- SO4, CL
- Pockets
- 6 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Myo-inositol hexaphosphate phosphohydrolase (EC 3.1.3.72) | protein | 314 | 37% helix, 18% strand | Q7WUJ1 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- MLI · Malonate ion · additive · 2 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 427 | 0.62 | 0.76 | 43 | empty |
| 2 | 384 | 0.61 | 0.77 | 53 | SO4, MLI |
| 3 | 248 | 0.53 | 0.76 | 45 | SO4, MLI |
| 4 | 163 | 0.53 | 0.79 | 31 | empty |
| 5 | 139 | 0.50 | 0.79 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 655 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 2B4U · Structure of the C252S mutant of Selenomonas ruminantium PTP-like phytase · 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 Q7WUJ1
- Elsewhere: RCSB PDB 2B4U · PDBe 2B4U · UniProt Q7WUJ1
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