MolNFT v1 · #89542 · protein
Complex structure of abscisic acid receptor PYL3 with (+)-aba in spacegroup of I 212121 at 2.70A
4DSB: “Complex structure of abscisic acid receptor PYL3 with (+)-aba in spacegroup of I 212121 at 2.70A”. X-ray diffraction, 1 ligand (A8S), 4 pockets (best druggability 0.81). MolNFT v1 #89542 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4DSB
- Type
- protein
- Length
- 350 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Abscisic acid receptor PYL3
- UniProt
- Q9SSM7
- Ligands
- A8S
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Abscisic acid receptor PYL3 | protein | 176 | 28% helix, 37% strand | Q9SSM7 |
| B | Abscisic acid receptor PYL3 | protein | 174 | 29% helix, 36% strand | Q9SSM7 |
Ligands and binding sites
- A8S · (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 310 | 0.81 | 0.91 | 39 | A8S |
| 2 | 365 | 0.80 | 0.89 | 44 | A8S |
| 3 | 73 | 0.31 | 0.74 | 20 | empty |
| 4 | 75 | 0.31 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 926 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4DSB · Complex Structure of Abscisic Acid Receptor PYL3 with (+)-ABA in Spacegroup of I 212121… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9SSM7 · AlphaFold monomer V2.0 prediction for abscisic acid receptor PYL3 (Q9SSM7) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q9SSM7
- Elsewhere: RCSB PDB 4DSB · PDBe 4DSB · UniProt Q9SSM7
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