MolNFT v2 · #151662 · protein
Structure of the BM3 heme domain in complex with voriconazole
6H1O · Bifunctional cytochrome P450/NADPH--P450 reductase: “Structure of the BM3 heme domain in complex with voriconazole”. X-ray diffraction at 1.734, 3 ligands (HEM, VOR, PO4), 9 pockets (best druggability 0.88). MolNFT v2 #151662 on…
- PDB
- 6H1O
- Type
- protein
- Length
- 913 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.734
- Source
- Bacillus megaterium
- Molecule
- Bifunctional cytochrome P450/NADPH--P450 reductase
- EC
- 1.14.14.1, 1.6.2.4
- UniProt
- P14779
- Ligands
- HEM, VOR, PO4
- Pockets
- 9 · best druggability 0.88
Structure
x-ray diffraction · resolution 1.734 · 2 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 456 | 52% helix, 11% strand | P14779 |
| B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 457 | 54% helix, 12% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- VOR · Voriconazole · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 971 | 0.88 | 0.89 | 107 | HEM, VOR, GOL |
| 2 | 1178 | 0.84 | 0.84 | 105 | HEM, VOR |
| 3 | 237 | 0.53 | 0.77 | 29 | empty |
| 4 | 260 | 0.51 | 0.75 | 31 | empty |
| 5 | 129 | 0.50 | 0.80 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 529 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6H1O · Structure of the BM3 heme domain in complex with voriconazole · the same entry in another collection · chain A against A, TM-score 1.00
- P14779 · AlphaFold monomer V2.0 prediction for bifunctional cytochrome P450/NADPH--P450 reductase… · a predicted model of the same protein · chain A 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 P14779
- Elsewhere: RCSB PDB 6H1O · PDBe 6H1O · UniProt P14779
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