MolNFT v1 · #159400 · protein
Human CYP3A4 bound to a drug substrate
6OOA · Cytochrome P450 3A4: “Human CYP3A4 bound to a drug substrate”. X-ray diffraction, 2 ligands (HEM, MWY), 4 pockets (best druggability 0.82). MolNFT v1 #159400 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6OOA
- Type
- protein
- Length
- 452 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, 1.14.14.73, 1.14.14.55
- UniProt
- P08684
- Ligands
- HEM, MWY
- 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, 1.14.14.73, 1.14.14.55) | protein | 452 | 53% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- MWY · (3as,4r,5s,6r,8r,9r,9ar,10r)-6-ethyl-5-hydroxy-4,6,9, 10-tetramethyl-1-oxodecahydro-3A,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate · 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 | 1035 | 0.82 | 0.83 | 74 | HEM, MWY |
| 2 | 257 | 0.50 | 0.74 | 31 | empty |
| 3 | 99 | 0.42 | 0.78 | 29 | GOL |
| 4 | 96 | 0.41 | 0.77 | 21 | 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 6OOA · PDBe 6OOA · UniProt P08684
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