MolNFT v1 · #94663 · protein
Crystal structure of staphylococcal impase - I complexed with products.
4I3E · Inositol monophosphatase family protein: “Crystal structure of staphylococcal impase - I complexed with products.”. X-ray diffraction, 2 ligands (MG, PO4), 4 pockets (best druggability 0.70). MolNFT v1 #94663 on GenesisL1: 3D…
- PDB
- 4I3E
- Type
- protein
- Length
- 521 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inositol monophosphatase family protein
- EC
- 3.1.3.25
- UniProt
- Q6G709
- Ligands
- MG, PO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inositol monophosphatase family protein (EC 3.1.3.25) | protein | 259 | 36% helix, 26% strand | Q6G709 |
| B | Inositol monophosphatase family protein (EC 3.1.3.25) | protein | 262 | 34% helix, 25% strand | Q6G709 |
Ligands and binding sites
- MG · Magnesium ion · metal · 6 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 489 | 0.70 | 0.81 | 37 | MG, PO4, GOL |
| 2 | 520 | 0.70 | 0.80 | 34 | PO4, MG, GOL |
| 3 | 162 | 0.42 | 0.74 | 34 | empty |
| 4 | 131 | 0.36 | 0.72 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 1549 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 4I3E · Crystal structure of Staphylococcal IMPase - I complexed with products. · the same entry in another collection · chain B against B, 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 Q6G709
- Elsewhere: RCSB PDB 4I3E · PDBe 4I3E · UniProt Q6G709
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