MolNFT v1 · #111186 · protein
Crystal structure of DAAO(Y228L/R283G) variant (R-2-phenylpyrrolidine binding form)
4YJH · D-amino-acid oxidase: “Crystal structure of DAAO(Y228L/R283G) variant (R-2-phenylpyrrolidine binding form)”. X-ray diffraction, 3 ligands (96B, FAD, SO4), 10 pockets (best druggability 0.86). MolNFT v1 #111186 on GenesisL1: 3D…
- PDB
- 4YJH
- Type
- protein
- Length
- 682 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-amino-acid oxidase
- EC
- 1.4.3.3
- UniProt
- P00371
- Ligands
- 96B, FAD, SO4
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-amino-acid oxidase (EC 1.4.3.3) | protein | 342 | 31% helix, 28% strand | P00371 |
| B | D-amino-acid oxidase (EC 1.4.3.3) | protein | 340 | 32% helix, 28% strand | P00371 |
Ligands and binding sites
- 96B · (2R)-2-phenylpyrrolidine · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 474 | 0.86 | 0.93 | 60 | 96B, FAD |
| 2 | 654 | 0.84 | 0.88 | 83 | 96B, FAD |
| 3 | 68 | 0.72 | 0.97 | 20 | empty |
| 4 | 51 | 0.67 | 0.96 | 20 | empty |
| 5 | 188 | 0.51 | 0.77 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 1605 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4YJH · Crystal structure of DAAO(Y228L/R283G) variant (R-2-phenylpyrrolidine binding form) · the same entry in another collection · chain A against A, TM-score 1.00
- P00371 · AlphaFold monomer V2.0 prediction for D-amino-acid oxidase (P00371) · a predicted model of the same protein · chain B 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 P00371
- Elsewhere: RCSB PDB 4YJH · PDBe 4YJH · UniProt P00371
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