MolNFT v1 · #128124 · protein
Crystal structure of xylose isomerase from piromyces E2 in complex with two CA2+ ions and xylose
5NH8: “Crystal structure of xylose isomerase from piromyces E2 in complex with two CA2+ ions and xylose”. X-ray diffraction, 4 ligands (XLS, XYP, CA), 20 pockets (best druggability 0.89). MolNFT v1 #128124 on GenesisL1: 3D structure…
- PDB
- 5NH8
- Type
- protein
- Length
- 1,744 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xylose isomerase
- EC
- 5.3.1.5
- UniProt
- Q9P8C9
- Ligands
- XLS, XYP, CA, SO4
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Xylose isomerase (EC 5.3.1.5) | protein | 436 | 49% helix, 12% strand | Q9P8C9 |
Ligands and binding sites
- XLS · D-xylose · ligand · 4 copies · chains A, C, B, D
- XYP · beta-D-xylopyranose · sugar · 8 copies · chains A, C, D, B
- CA · Calcium ion · metal · 10 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 6 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 537 | 0.89 | 0.95 | 114 | empty |
| 2 | 631 | 0.85 | 0.90 | 80 | CA |
| 3 | 308 | 0.85 | 0.96 | 52 | empty |
| 4 | 1186 | 0.85 | 0.86 | 142 | XLS, CA |
| 5 | 336 | 0.75 | 0.86 | 52 | empty |
Interfaces
6 interfaces between chains.
- A–B · 4336 Ų buried · 57 hydrogen bonds · protein-protein
- C–D · 4326 Ų buried · 53 hydrogen bonds · protein-protein
- A–D · 1976 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 1968 Ų buried · 33 hydrogen bonds · protein-protein
- B–D · 1467 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 5NH8 · Crystal structure of xylose isomerase from Piromyces E2 in complex with two Ca2+ ions and… · 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 Q9P8C9
- Elsewhere: RCSB PDB 5NH8 · PDBe 5NH8 · UniProt Q9P8C9
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