MolNFT v1 · #150703 · protein
Structure of the BM3 heme domain in complex with fluconazole
6H1S · Bifunctional cytochrome P450/NADPH--P450 reductase: “Structure of the BM3 heme domain in complex with fluconazole”. X-ray diffraction, 3 ligands (TPF, HEM, PO4), 10 pockets (best druggability 0.87). MolNFT v1 #150703 on GenesisL1…
- PDB
- 6H1S
- Type
- protein
- Length
- 896 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional cytochrome P450/NADPH--P450 reductase
- EC
- 1.14.14.1, 1.6.2.4
- UniProt
- P14779
- Ligands
- TPF, HEM, PO4
- Pockets
- 10 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 12% 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 | 453 | 53% helix, 12% strand | P14779 |
| B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 443 | 53% helix, 12% strand | P14779 |
Ligands and binding sites
- TPF · 2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol · ligand · 2 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 5 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 972 | 0.87 | 0.88 | 91 | TPF, HEM |
| 2 | 1200 | 0.84 | 0.85 | 95 | TPF, HEM, EDO |
| 3 | 795 | 0.69 | 0.75 | 58 | EDO |
| 4 | 194 | 0.57 | 0.80 | 26 | empty |
| 5 | 244 | 0.51 | 0.75 | 28 | EDO |
Interfaces
1 interface between chains.
- A–B · 364 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6H1S · Structure of the BM3 heme domain in complex with fluconazole · 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 0.98
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 6H1S · PDBe 6H1S · UniProt P14779
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