MolNFT v1 · #88288 · protein
The crystal structure of the allene oxide cyclase 2 from arabidopsis thaliana with bound product - opda
4CQ7 · Allene oxide cyclase 2, chloroplastic: “The crystal structure of the allene oxide cyclase 2 from arabidopsis thaliana with bound product - opda”. X-ray diffraction, 1 ligand (WHW), 10 pockets (best druggability 0.69). MolNFT v1…
- PDB
- 4CQ7
- Type
- protein
- Length
- 519 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Allene oxide cyclase 2, chloroplastic
- EC
- 5.3.99.6
- UniProt
- Q9LS02
- Ligands
- WHW
- Pockets
- 10 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 9% helix, 48% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Allene oxide cyclase 2, chloroplastic (EC 5.3.99.6) | protein | 173 | 9% helix, 48% strand | Q9LS02 |
Ligands and binding sites
- WHW · 9S,13R-12-oxophytodienoic acid · ligand · 2 copies · chains A, B
- MRD · (4R)-2-methylpentane-2,4-diol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.69 | 0.90 | 22 | WHW |
| 2 | 129 | 0.69 | 0.89 | 21 | MRD |
| 3 | 126 | 0.66 | 0.88 | 23 | WHW |
| 4 | 93 | 0.55 | 0.85 | 26 | empty |
| 5 | 213 | 0.51 | 0.77 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–C · 978 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 970 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 926 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4CQ7 · The crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9LS02 · AlphaFold monomer V2.0 prediction for allene oxide cyclase 2, chloroplastic (Q9LS02) · 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 Q9LS02
- Elsewhere: RCSB PDB 4CQ7 · PDBe 4CQ7 · UniProt Q9LS02
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