MolNFT v1 · #62628 · protein
Distinct monooxygenase and farnesene synthase active sites in cytochrome P450 170A1
3EL3 · Putative cytochrome P450: “Distinct monooxygenase and farnesene synthase active sites in cytochrome P450 170A1”. X-ray diffraction, 2 ligands (EL3, HEM), 6 pockets (best druggability 0.85). MolNFT v1 #62628 on GenesisL1: 3D…
- PDB
- 3EL3
- Type
- protein
- Length
- 834 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative cytochrome P450
- UniProt
- Q9K498
- Ligands
- EL3, HEM
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative cytochrome P450 | protein | 417 | 46% helix, 13% strand | Q9K498 |
Ligands and binding sites
- EL3 · (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulene · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1182 | 0.85 | 0.85 | 117 | HEM, EL3 |
| 2 | 1112 | 0.85 | 0.85 | 106 | HEM, EL3 |
| 3 | 810 | 0.67 | 0.74 | 66 | empty |
| 4 | 153 | 0.44 | 0.75 | 32 | empty |
| 5 | 51 | 0.38 | 0.81 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 687 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3EL3 · Distinct Monooxygenase and Farnesene Synthase Active Sites in Cytochrome P450 170A1 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9K498 · AlphaFold monomer V2.0 prediction for epi-isozizaene 5-MONOOXYGENASE/(E)-beta-farnesene… · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q9K498
- Elsewhere: RCSB PDB 3EL3 · PDBe 3EL3 · UniProt Q9K498
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