MolNFT v1 · #97307 · protein
Complex of CYP3A4 with a desoxyritonavir analog
4K9T · Cytochrome P450 3A4: “Complex of CYP3A4 with a desoxyritonavir analog”. X-ray diffraction, 2 ligands (1RD, HEM), 6 pockets (best druggability 0.85). MolNFT v1 #97307 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4K9T
- Type
- protein
- Length
- 455 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
- 1RD, HEM
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 52% 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 | 455 | 52% helix, 9% strand | P08684 |
Ligands and binding sites
- 1RD · N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide · ligand · 2 copies · chains A
- HEM · Protoporphyrin IX containing Fe · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1165 | 0.85 | 0.85 | 65 | HEM, 1RD |
| 2 | 264 | 0.63 | 0.81 | 35 | empty |
| 3 | 218 | 0.51 | 0.76 | 28 | empty |
| 4 | 116 | 0.40 | 0.75 | 24 | empty |
| 5 | 106 | 0.39 | 0.75 | 23 | 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 4K9T · PDBe 4K9T · UniProt P08684
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