MolNFT v1 · #73032 · protein
Optimization of the in silico designed kemp eliminase KE70 by computational design and directed evolution R2 3/5G
3NQ2 · Deoxyribose phosphate aldolase: “Optimization of the in silico designed kemp eliminase KE70 by computational design and directed evolution R2…”. X-ray diffraction, 1 pocket (best druggability 0.79). MolNFT v1 #73032 on GenesisL1: 3D…
- PDB
- 3NQ2
- Type
- protein
- Length
- 491 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Deoxyribose phosphate aldolase
- Pockets
- 1 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Deoxyribose phosphate aldolase | protein | 247 | 49% helix, 15% strand | — |
| B | Deoxyribose phosphate aldolase | protein | 244 | 50% helix, 16% strand | — |
Ligands and binding sites
- IMD · Imidazole · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1183 | 0.79 | 0.80 | 109 | IMD |
Interfaces
1 interface between chains.
- A–B · 282 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3NQ2 · 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 3NQ2 · PDBe 3NQ2
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