MolNFT v1 · #22340 · protein
Crystal structure of cytochrome P450CIN complexed with its substrate 1,8-cineole
1T2B: “Crystal structure of cytochrome P450CIN complexed with its substrate 1,8-cineole”. X-ray diffraction, 2 ligands (HEM, CNL), 8 pockets (best druggability 0.86). MolNFT v1 #22340 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1T2B
- Type
- protein
- Length
- 794 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P450CIN
- UniProt
- Q8VQF6
- Ligands
- HEM, CNL
- 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 | protein | 397 | 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
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 | 410 | 0.86 | 0.94 | 49 | HEM, CNL |
| 2 | 410 | 0.86 | 0.94 | 48 | HEM, CNL |
| 3 | 153 | 0.70 | 0.90 | 38 | empty |
| 4 | 598 | 0.65 | 0.76 | 51 | empty |
| 5 | 57 | 0.43 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1075 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 1T2B · Crystal Structure of cytochrome P450cin complexed with its substrate 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 1T2B · PDBe 1T2B · UniProt Q8VQF6
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