MolNFT v1 · #80002 · protein
Crystal structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir
3TJS: “Crystal structure of the complex between human cytochrome P450 3A4 and desthiazolylmethyloxycarbonyl ritonavir”. X-ray diffraction, 2 ligands (HEM, D0R), 7 pockets (best druggability 0.83). MolNFT v1 #80002 on GenesisL1: 3D…
- PDB
- 3TJS
- Type
- protein
- Length
- 449 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 3A4
- EC
- 1.14.13.32
- UniProt
- P08684
- Ligands
- HEM, D0R
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 3A4 (EC 1.14.13.32) | protein | 449 | 55% helix, 9% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- D0R · N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1193 | 0.83 | 0.83 | 71 | HEM, D0R |
| 2 | 225 | 0.51 | 0.75 | 30 | empty |
| 3 | 150 | 0.45 | 0.76 | 26 | empty |
| 4 | 78 | 0.38 | 0.77 | 18 | empty |
| 5 | 107 | 0.37 | 0.74 | 21 | empty |
Compared structures
- 3TJS · Crystal Structure of the complex between human cytochrome P450 3A4 and… · the same entry in another collection · chain A against A, TM-score 1.00
- P08684 · AlphaFold monomer V2.0 prediction for cytochrome P450 3A4 (P08684) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 3TJS · PDBe 3TJS · UniProt P08684
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