MolNFT v1 · #147811 · protein
Reductive aminase from aspergillus terreus in complex with NADPH and ethyl levulinate
6EOH: “Reductive aminase from aspergillus terreus in complex with NADPH and ethyl levulinate”. X-ray diffraction, 2 ligands (NAP, BKQ), 2 pockets (best druggability 0.78). MolNFT v1 #147811 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6EOH
- Type
- protein
- Length
- 569 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reductive aminase
- UniProt
- Q0CCT3
- Ligands
- NAP, BKQ
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reductive aminase | protein | 285 | 55% helix, 13% strand | Q0CCT3 |
| B | Reductive aminase | protein | 284 | 56% helix, 13% strand | Q0CCT3 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- BKQ · ethyl levulinate · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 391 | 0.78 | 0.87 | 44 | NAP |
| 2 | 386 | 0.77 | 0.87 | 44 | NAP, BKQ |
Interfaces
1 interface between chains.
- A–B · 4060 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 6EOH · Reductive Aminase from Aspergillus terreus in complex with NADPH and ethyl levulinate · 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 Q0CCT3
- Elsewhere: RCSB PDB 6EOH · PDBe 6EOH · UniProt Q0CCT3
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