MolNFT v1 · #94698 · protein
Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir
4I4G · Cytochrome P450 3A4: “Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir”. X-ray diffraction, 2 ligands (HEM, Z8Z), 6 pockets (best druggability 0.85). MolNFT v1 #94698 on GenesisL1: 3D structure, binding…
- PDB
- 4I4G
- Type
- protein
- Length
- 459 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, 1.14.13.67, 1.14.13.97
- UniProt
- P08684
- Ligands
- HEM, Z8Z
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 9% 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, 1.14.13.67, 1.14.13.97) | protein | 459 | 53% helix, 9% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- Z8Z · N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1175 | 0.85 | 0.86 | 72 | HEM, Z8Z |
| 2 | 58 | 0.58 | 0.89 | 14 | empty |
| 3 | 204 | 0.50 | 0.75 | 28 | empty |
| 4 | 162 | 0.47 | 0.76 | 27 | empty |
| 5 | 145 | 0.47 | 0.77 | 24 | empty |
Compared structures
- 4I4G · Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir · 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 4I4G · PDBe 4I4G · UniProt P08684
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