Research workbench
Crystal structure of P450CIN Y81F mutant, crystallized in 3 mm 1,8- cineole
Analyse Crystal structure of P450CIN Y81F mutant, crystallized in 3 mm 1,8- cineole in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4LHT
- Type
- protein
- Length
- 792 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P450CIN
- EC
- 1.14.-.-
- UniProt
- Q8VQF6
- Ligands
- HEM, CNL, SO4, CL
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | P450CIN (EC 1.14.-.-) | protein | 396 | 52% helix, 11% strand | Q8VQF6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CNL · 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- PGE · Triethylene glycol · additive · chains A
- PG4 · Tetraethylene glycol · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 405 | 0.86 | 0.94 | 49 | HEM, CNL |
| 2 | 418 | 0.85 | 0.93 | 48 | HEM, CNL |
| 3 | 538 | 0.67 | 0.77 | 55 | empty |
| 4 | 351 | 0.61 | 0.78 | 29 | empty |
| 5 | 67 | 0.42 | 0.81 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 363 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4LHT · Crystal Structure of P450cin Y81F mutant, crystallized in 3 mM 1,8-cineole · the same entry in another collection · chain A against A, TM-score 1.00
- Q8VQF6 · AlphaFold monomer V2.0 prediction for 1,8-cineole 2-endo- monooxygenase (Q8VQF6) · 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 Q8VQF6
- Elsewhere: RCSB PDB 4LHT · PDBe 4LHT · UniProt Q8VQF6
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