MolNFT v1 · #61674 · protein
Crystal structure of arabidopsis thaliana allene oxide synthase (aos, cytochrome P450 74A, CYP74A) complexed with 13(S)-hot at 1.60 a resolution
3DSI · Cytochrome P450 74A, chloroplast: “Crystal structure of arabidopsis thaliana allene oxide synthase (aos, cytochrome P450 74A, CYP74A) complexed…”. X-ray diffraction, 2 ligands (HEM, T24), 8 pockets (best druggability 0.85). MolNFT…
- PDB
- 3DSI
- Type
- protein
- Length
- 931 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 74A, chloroplast
- EC
- 4.2.1.92
- UniProt
- Q96242
- Ligands
- HEM, T24
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 74A, chloroplast (EC 4.2.1.92) | protein | 466 | 53% helix, 12% strand | Q96242 |
| B | Cytochrome P450 74A, chloroplast (EC 4.2.1.92) | protein | 465 | 54% helix, 11% strand | Q96242 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- T24 · (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid · ligand · chains A
- GOL · Glycerol · additive · 3 copies · chains A, B
- OCT · N-octane · additive · 2 copies · chains A, 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1153 | 0.85 | 0.86 | 100 | HEM, T24 |
| 2 | 1167 | 0.79 | 0.80 | 94 | HEM |
| 3 | 185 | 0.57 | 0.81 | 23 | empty |
| 4 | 136 | 0.43 | 0.76 | 23 | empty |
| 5 | 136 | 0.43 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 420 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3DSI · Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450… · the same entry in another collection · chain A against A, TM-score 1.00
- Q96242 · AlphaFold monomer V2.0 prediction for allene oxide synthase, chloroplastic (Q96242) · a predicted model of the same protein · chain A 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 Q96242
- Elsewhere: RCSB PDB 3DSI · PDBe 3DSI · UniProt Q96242
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