MolNFT v1 · #59884 · protein
Directed evolution of cytochrome P450 BM3, to octane monoxygenase 139- 3
3CBD · Bifunctional P-450/NADPH-P450 reductase: “Directed evolution of cytochrome P450 BM3, to octane monoxygenase 139- 3”. X-ray diffraction, 2 ligands (HEM, 140), 6 pockets (best druggability 0.88). MolNFT v1 #59884 on GenesisL1: 3D…
- PDB
- 3CBD
- Type
- protein
- Length
- 910 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional P-450/NADPH-P450 reductase
- EC
- 1.14.14.1
- UniProt
- P14779
- Ligands
- HEM, 140
- Pockets
- 6 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional P-450/NADPH-P450 reductase (EC 1.14.14.1) | protein | 455 | 52% helix, 12% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- 140 · N-palmitoylglycine · 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 | 699 | 0.88 | 0.92 | 86 | HEM, 140 |
| 2 | 631 | 0.88 | 0.93 | 83 | HEM, 140 |
| 3 | 110 | 0.53 | 0.83 | 23 | empty |
| 4 | 212 | 0.47 | 0.74 | 28 | empty |
| 5 | 70 | 0.47 | 0.83 | 15 | empty |
Compared structures
- 3CBD · Directed Evolution of cytochrome P450 BM3, to octane monoxygenase 139-3 · 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 3CBD · PDBe 3CBD · UniProt P14779
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