MolNFT v1 · #96513 · protein
Crystal structure of P450 2B4(H226Y) in complex with paroxetine
4JLT · Cytochrome P450 2B4: “Crystal structure of P450 2B4(H226Y) in complex with paroxetine”. X-ray diffraction, 5 ligands (CM5, HEM, 8PR), 8 pockets (best druggability 0.87). MolNFT v1 #96513 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4JLT
- Type
- protein
- Length
- 458 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 2B4
- EC
- 1.14.14.1
- UniProt
- P00178
- Ligands
- CM5, HEM, 8PR, SO4, PO4
- Pockets
- 8 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 2B4 (EC 1.14.14.1) | protein | 458 | 53% helix, 9% strand | P00178 |
Ligands and binding sites
- CM5 · 5-cyclohexyl-1-pentyl-beta-D-maltoside · ligand · 3 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 8PR · Paroxetine · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 536 | 0.87 | 0.93 | 61 | HEM, 8PR |
| 2 | 179 | 0.69 | 0.86 | 20 | CM5, PO4 |
| 3 | 121 | 0.42 | 0.76 | 21 | empty |
| 4 | 90 | 0.40 | 0.77 | 16 | empty |
| 5 | 58 | 0.38 | 0.80 | 12 | CM5 |
Compared structures
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 P00178
- Elsewhere: RCSB PDB 4JLT · PDBe 4JLT · UniProt P00178
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