MolNFT v1 · #21823 · protein
Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate
1SMJ · Bifunctional P-450:NADPH-P450 reductase: “Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate”. X-ray diffraction, 2 ligands (HEM, PAM), 20 pockets (best druggability 0.88). MolNFT v1 #21823 on…
- PDB
- 1SMJ
- Type
- protein
- Length
- 1,819 residues
- Chains
- 4
- 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, PAM
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Bifunctional P-450:NADPH-P450 reductase (EC 1.14.14.1) | protein | 455 | 53% helix, 11% strand | P14779 |
| D | Bifunctional P-450:NADPH-P450 reductase (EC 1.14.14.1) | protein | 454 | 52% helix, 10% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- PAM · Palmitoleic acid · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 544 | 0.88 | 0.94 | 77 | HEM, PAM |
| 2 | 493 | 0.88 | 0.94 | 64 | HEM, PAM |
| 3 | 555 | 0.88 | 0.93 | 75 | HEM, PAM |
| 4 | 535 | 0.88 | 0.93 | 74 | HEM, PAM |
| 5 | 142 | 0.55 | 0.82 | 26 | empty |
Interfaces
1 interface between chains.
- A–D · 1005 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 cofactor (heme attachment).
Compared structures
- 1SMJ · Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate · the same entry in another collection · chain D against D, 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 1SMJ · PDBe 1SMJ · UniProt P14779
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