MolNFT v1 · #162418 · protein
Triosephosphate isomerase from liver fluke (fasciola hepatica).
6R8H: “Triosephosphate isomerase from liver fluke (fasciola hepatica).”. X-ray diffraction, 1 ligand (SO4), 14 pockets (best druggability 0.74). MolNFT v1 #162418 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6R8H
- Type
- protein
- Length
- 1,500 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Triosephosphate isomerase
- EC
- 5.3.1.1
- UniProt
- S4UI50
- Ligands
- SO4
- Pockets
- 14 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Triosephosphate isomerase (EC 5.3.1.1) | protein | 250 | 44% helix, 15% strand | S4UI50 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 748 | 0.74 | 0.79 | 107 | SO4 |
| 2 | 420 | 0.67 | 0.79 | 32 | empty |
| 3 | 340 | 0.58 | 0.76 | 39 | empty |
| 4 | 305 | 0.58 | 0.77 | 32 | empty |
| 5 | 217 | 0.52 | 0.77 | 29 | empty |
Interfaces
10 interfaces between chains.
- A–D · 1715 Ų buried · 30 hydrogen bonds · protein-protein
- E–F · 1691 Ų buried · 30 hydrogen bonds · protein-protein
- B–C · 1683 Ų buried · 29 hydrogen bonds · protein-protein
- D–F · 306 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 301 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6R8H · Triosephosphate isomerase from liver fluke (Fasciola hepatica). · 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 S4UI50
- Elsewhere: RCSB PDB 6R8H · PDBe 6R8H · UniProt S4UI50
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