MolNFT v1 · #188819 · protein
CYP3A4 bound to an inhibitor
7UFA · Cytochrome P450 3A4: “CYP3A4 bound to an inhibitor”. X-ray diffraction, 2 ligands (HEM, NI6), 6 pockets (best druggability 0.86). MolNFT v1 #188819 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7UFA
- Type
- protein
- Length
- 448 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, NI6
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% 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 | 448 | 52% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- NI6 · tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 929 | 0.86 | 0.87 | 82 | HEM, NI6 |
| 2 | 240 | 0.49 | 0.74 | 29 | empty |
| 3 | 92 | 0.48 | 0.81 | 22 | empty |
| 4 | 58 | 0.47 | 0.84 | 15 | empty |
| 5 | 141 | 0.44 | 0.76 | 30 | 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 7UFA · PDBe 7UFA · UniProt P08684
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