MolNFT v1 · #126150 · protein
Heptose isomerase mutant - H64Q
5LU6 · Phosphoheptose isomerase: “Heptose isomerase mutant - H64Q”. X-ray diffraction, 1 ligand (I22), 8 pockets (best druggability 0.71). MolNFT v1 #126150 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5LU6
- Type
- protein
- Length
- 773 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoheptose isomerase
- EC
- 5.3.1.28
- UniProt
- A0A095TT41
- Ligands
- I22
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 60% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoheptose isomerase (EC 5.3.1.28) | protein | 193 | 60% helix, 11% strand | A0A095TT41 |
| B, D | Phosphoheptose isomerase (EC 5.3.1.28) | protein | 194 | 60% helix, 11% strand | A0A095TT41 |
| C | Phosphoheptose isomerase (EC 5.3.1.28) | protein | 192 | 60% helix, 11% strand | A0A095TT41 |
Ligands and binding sites
- I22 · D-altro-hept-2-ulose 7-phosphate · ligand · 4 copies · chains A, B, D, C
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, C, D
- GOL · Glycerol · additive · 3 copies · chains A, B, D
- PGE · Triethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.71 | 0.99 | 22 | empty |
| 2 | 205 | 0.62 | 0.83 | 43 | I22 |
| 3 | 184 | 0.60 | 0.83 | 27 | I22 |
| 4 | 173 | 0.60 | 0.83 | 27 | I22 |
| 5 | 131 | 0.59 | 0.85 | 26 | I22 |
Interfaces
6 interfaces between chains.
- B–C · 1711 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 1684 Ų buried · 13 hydrogen bonds · protein-protein
- B–D · 1216 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 1212 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 700 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5LU6 · Heptose isomerase mutant - H64Q · 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 A0A095TT41
- Elsewhere: RCSB PDB 5LU6 · PDBe 5LU6 · UniProt A0A095TT41
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