Research workbench
Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate
Analyse Structure of the A264E mutant of cytochrome P450 BM3 complexed with palmitoleate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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