MolNFT v1 · #180308 · protein
Human CYP3A4 bound to an inhibitor
7KVK · Cytochrome P450 3A4: “Human CYP3A4 bound to an inhibitor”. X-ray diffraction, 3 ligands (HEM, X7J, SO4), 12 pockets (best druggability 0.85). MolNFT v1 #180308 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7KVK
- Type
- protein
- Length
- 904 residues
- Chains
- 2
- 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, X7J, SO4
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 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 | 459 | 52% helix, 10% strand | P08684 |
| B | Cytochrome P450 3A4 (EC 1.14.14.1, 1.14.14.56, 1.14.14.73, 1.14.14.55) | protein | 445 | 51% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- X7J · tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1051 | 0.85 | 0.86 | 68 | HEM, X7J |
| 2 | 1099 | 0.85 | 0.85 | 70 | HEM, X7J |
| 3 | 605 | 0.71 | 0.79 | 61 | empty |
| 4 | 259 | 0.63 | 0.81 | 28 | empty |
| 5 | 56 | 0.46 | 0.84 | 16 | GOL |
Interfaces
1 interface between chains.
- A–B · 344 Ų buried · 2 hydrogen bonds · protein-protein
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 7KVK · PDBe 7KVK · UniProt P08684
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.