MolNFT v1 · #146202 · protein
Human CYP3A4 bound to an inhibitor
6DAL · Cytochrome P450 3A4: “Human CYP3A4 bound to an inhibitor”. X-ray diffraction, 2 ligands (HEM, G1D), 4 pockets (best druggability 0.82). MolNFT v1 #146202 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6DAL
- Type
- protein
- Length
- 454 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 3A4
- EC
- 1.14.14.-, 1.14.14.56, 1.14.14.55
- UniProt
- P08684
- Ligands
- HEM, G1D
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 3A4 (EC 1.14.14.-, 1.14.14.56, 1.14.14.55) | protein | 454 | 53% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- G1D · Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide · ligand · chains A
- GOL · Glycerol · additive · 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 | 1144 | 0.82 | 0.83 | 72 | HEM, G1D |
| 2 | 199 | 0.46 | 0.74 | 25 | empty |
| 3 | 100 | 0.46 | 0.80 | 27 | GOL |
| 4 | 84 | 0.44 | 0.80 | 15 | empty |
Modifications
Observed in the structure: 1 covalent (additive adduct).
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 6DAL · PDBe 6DAL · UniProt P08684
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