Research workbench
Crystal structure of an engineered K274RN276D double mutant of xylose reductase from candida tenuis optimized to utilize NAD
Analyse Crystal structure of an engineered K274RN276D double mutant of xylose reductase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1SM9
- Type
- protein
- Length
- 1,276 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xylose reductase
- EC
- 1.1.1.21
- Ligands
- NAD
- Pockets
- 13 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Xylose reductase (EC 1.1.1.21) | protein | 319 | 40% helix, 15% strand | — |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 356 | 0.72 | 0.84 | 45 | NAD |
| 2 | 329 | 0.71 | 0.84 | 43 | NAD |
| 3 | 330 | 0.71 | 0.84 | 47 | NAD |
| 4 | 305 | 0.70 | 0.84 | 44 | NAD |
| 5 | 445 | 0.64 | 0.77 | 46 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1274 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 1261 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 127 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1SM9 · Crystal Structure Of An Engineered K274RN276D Double Mutant of Xylose Reductase From… · 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
- Elsewhere: RCSB PDB 1SM9 · PDBe 1SM9
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