MolNFT v1 · #21813 · protein
Crystal structure of an engineered K274RN276D double mutant of xylose reductase from candida tenuis optimized to utilize NAD
1SM9: “Crystal structure of an engineered K274RN276D double mutant of xylose reductase from candida tenuis optimized…”. X-ray diffraction, 1 ligand (NAD), 13 pockets (best druggability 0.72). MolNFT v1 #21813 on GenesisL1: 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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