MolNFT v1 · #177378 · protein
Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine
7EGN · Bifunctional cytochrome P450/NADPH--P450 reductase: “Crystal structure of the P450 BM3 heme domain mutant F87A in complex with…”. X-ray diffraction, 3 ligands (HEM, IC6, HOA), 6 pockets (best druggability 0.88). MolNFT v1 #177378 on…
- PDB
- 7EGN
- Type
- protein
- Length
- 900 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
- HEM, IC6, HOA
- Pockets
- 6 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 51% 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 | 451 | 51% helix, 11% strand | P14779 |
| B | Bifunctional cytochrome P450/NADPH--P450 reductase (EC 1.14.14.1, 1.6.2.4) | protein | 449 | 52% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- IC6 · (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid · ligand · 2 copies · chains A, B
- HOA · Hydroxyamine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 837 | 0.88 | 0.90 | 85 | HEM, IC6, HOA |
| 2 | 861 | 0.87 | 0.89 | 90 | HEM, IC6, HOA |
| 3 | 977 | 0.82 | 0.84 | 64 | empty |
| 4 | 323 | 0.61 | 0.78 | 34 | empty |
| 5 | 205 | 0.59 | 0.81 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 750 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7EGN · Crystal structure of the P450 BM3 heme domain mutant F87A in complex with… · 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 B against A, TM-score 0.99
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 7EGN · PDBe 7EGN · UniProt P14779
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