MolNFT v1 · #188820 · protein
CYP3A4 bound to an inhibitor
7UFB · Cytochrome P450 3A4: “CYP3A4 bound to an inhibitor”. X-ray diffraction, 2 ligands (HEM, NJ0), 4 pockets (best druggability 0.87). MolNFT v1 #188820 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7UFB
- Type
- protein
- Length
- 462 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 3A4
- EC
- 1.14.14.1, 1.14.14.56, 1.14.14.73, 1.14.14.55
- UniProt
- P08684
- Ligands
- HEM, NJ0
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 3A4 (EC 1.14.14.1, 1.14.14.56, 1.14.14.73, 1.14.14.55) | protein | 462 | 52% helix, 11% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- NJ0 · (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl) acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl) methyl]propanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1027 | 0.87 | 0.88 | 74 | HEM, NJ0 |
| 2 | 141 | 0.50 | 0.79 | 24 | empty |
| 3 | 191 | 0.46 | 0.74 | 24 | empty |
| 4 | 124 | 0.44 | 0.77 | 28 | empty |
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 P08684
- Elsewhere: RCSB PDB 7UFB · PDBe 7UFB · UniProt P08684
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