Research workbench
Optimization of the in silico designed kemp eliminase KE70 by computational design and directed evolution
Analyse Optimization of the in silico designed kemp eliminase KE70 by computational… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3NPU
- Type
- protein
- Length
- 495 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Deoxyribose phosphate aldolase
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Deoxyribose phosphate aldolase | protein | 246 | 54% helix, 15% strand | — |
| B | Deoxyribose phosphate aldolase | protein | 249 | 51% helix, 15% strand | — |
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.70 | 0.81 | 49 | empty |
| 2 | 131 | 0.58 | 0.83 | 26 | empty |
| 3 | 102 | 0.39 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 640 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3NPU · Optimization of the in silico designed Kemp eliminase KE70 by computational design 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
- Elsewhere: RCSB PDB 3NPU · PDBe 3NPU
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