MolNFT v1 · #146197 · protein
Human CYP3A4 bound to an inhibitor
6DAG · Cytochrome P450 3A4: “Human CYP3A4 bound to an inhibitor”. X-ray diffraction, 2 ligands (HEM, G0Y), 4 pockets (best druggability 0.82). MolNFT v1 #146197 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6DAG
- Type
- protein
- Length
- 451 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, G0Y
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 9% 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 | 451 | 52% helix, 9% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- G0Y · tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]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
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 | 977 | 0.82 | 0.82 | 74 | HEM, G0Y |
| 2 | 128 | 0.48 | 0.79 | 23 | empty |
| 3 | 204 | 0.48 | 0.75 | 26 | empty |
| 4 | 114 | 0.41 | 0.75 | 19 | 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 6DAG · PDBe 6DAG · UniProt P08684
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