MolNFT v1 · #68874 · protein
The abscisic acid receptor PYR1 in complex with abscisic acid
3K90 · Putative uncharacterized protein: “The abscisic acid receptor PYR1 in complex with abscisic acid”. X-ray diffraction, 1 ligand (A8S), 8 pockets (best druggability 0.85). MolNFT v1 #68874 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3K90
- Type
- protein
- Length
- 705 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein
- UniProt
- O49686
- Ligands
- A8S
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 28% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative uncharacterized protein | protein | 176 | 28% helix, 35% strand | O49686 |
| B | Putative uncharacterized protein | protein | 175 | 29% helix, 37% strand | O49686 |
| C | Putative uncharacterized protein | protein | 174 | 29% helix, 37% strand | O49686 |
| D | Putative uncharacterized protein | protein | 180 | 27% helix, 37% strand | O49686 |
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, D
- GOL · Glycerol · additive · 3 copies · chains B, C
- ACY · Acetic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.85 | 0.97 | 39 | A8S |
| 2 | 193 | 0.83 | 0.97 | 27 | A8S |
| 3 | 309 | 0.82 | 0.92 | 43 | ACY |
| 4 | 361 | 0.81 | 0.90 | 38 | GOL |
| 5 | 589 | 0.74 | 0.81 | 65 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1098 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 775 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 725 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 322 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 68 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3K90 · The Abscisic acid receptor PYR1 in complex with Abscisic Acid · the same entry in another collection · chain D against D, TM-score 1.00
- O49686 · AlphaFold monomer V2.0 prediction for abscisic acid receptor PYR1 (O49686) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O49686
- Elsewhere: RCSB PDB 3K90 · PDBe 3K90 · UniProt O49686
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