MolNFT v1 · #159712 · protein
Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone
6OYU: “Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone”. X-ray diffraction, 2 ligands (BHF, HEM), 6 pockets (best druggability 0.84). MolNFT v1 #159712 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6OYU
- Type
- protein
- Length
- 909 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 1B1
- Ligands
- BHF, HEM
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 1B1 | protein | 450 | 54% helix, 10% strand | — |
| B | Cytochrome P450 1B1 | protein | 459 | 55% helix, 10% strand | — |
Ligands and binding sites
- BHF · 2-phenyl-4H-benzo[h]chromen-4-one · ligand · 8 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 6 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1103 | 0.84 | 0.85 | 85 | BHF, HEM, GOL |
| 2 | 1102 | 0.84 | 0.84 | 90 | BHF, HEM, GOL |
| 3 | 165 | 0.47 | 0.76 | 27 | GOL |
| 4 | 73 | 0.43 | 0.80 | 17 | empty |
| 5 | 67 | 0.32 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 376 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6OYU · Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone · the same entry in another collection · 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
- Elsewhere: RCSB PDB 6OYU · PDBe 6OYU
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