MolNFT v1 · #45869 · protein
Binding of two substrate analogue molecules to dihydroflavonol-4- reductase alters the functional geometry of the catalytic site
2NNL · Dihydroflavonol 4-reductase: “Binding of two substrate analogue molecules to dihydroflavonol-4- reductase alters the functional geometry of…”. X-ray diffraction, 2 ligands (NAP, ERD), 3 pockets (best druggability 0.81). MolNFT v1…
- PDB
- 2NNL
- Type
- protein
- Length
- 650 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydroflavonol 4-reductase
- EC
- 1.1.1.219
- UniProt
- P93799
- Ligands
- NAP, ERD
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Dihydroflavonol 4-reductase (EC 1.1.1.219) | protein | 324 | 44% helix, 16% strand | P93799 |
| F | Dihydroflavonol 4-reductase (EC 1.1.1.219) | protein | 326 | 43% helix, 16% strand | P93799 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains D, F
- ERD · (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one · ligand · 2 copies · chains D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 641 | 0.81 | 0.85 | 66 | NAP, ERD |
| 2 | 652 | 0.80 | 0.84 | 71 | NAP, ERD |
| 3 | 476 | 0.61 | 0.75 | 56 | empty |
Interfaces
1 interface between chains.
- D–F · 83 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2NNL · Binding of two substrate analogue molecules to dihydroflavonol-4-reductase alters the… · the same entry in another collection · chain D against D, 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 P93799
- Elsewhere: RCSB PDB 2NNL · PDBe 2NNL · UniProt P93799
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