MolNFT v1 · #143898 · protein
Crystal structure of human CYP3A4 bound to an inhibitor
6BD7 · Cytochrome P450 3A4: “Crystal structure of human CYP3A4 bound to an inhibitor”. X-ray diffraction, 2 ligands (HEM, D7J), 4 pockets (best druggability 0.87). MolNFT v1 #143898 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6BD7
- Type
- protein
- Length
- 462 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 3A4
- EC
- 1.14.13.-, 1.14.13.157, 1.14.13.32, 1.14.14.1, 1.14.13.67, 1.14.13.97
- UniProt
- P08684
- Ligands
- HEM, D7J
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 3A4 (EC 1.14.13.-, 1.14.13.157, 1.14.13.32, 1.14.14.1, 1.14.13.67, 1.14.13.97) | protein | 462 | 52% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- D7J · tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1098 | 0.87 | 0.87 | 80 | HEM, D7J |
| 2 | 177 | 0.53 | 0.78 | 27 | empty |
| 3 | 193 | 0.48 | 0.75 | 29 | empty |
| 4 | 111 | 0.39 | 0.74 | 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 6BD7 · PDBe 6BD7 · UniProt P08684
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