MolNFT v1 · #97309 · protein
Complex of CYP3A4 with a desoxyritonavir analog
4K9V · Cytochrome P450 3A4: “Complex of CYP3A4 with a desoxyritonavir analog”. X-ray diffraction, 2 ligands (HEM, 6AW), 4 pockets (best druggability 0.86). MolNFT v1 #97309 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4K9V
- Type
- protein
- Length
- 456 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, 6AW
- Pockets
- 4 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% 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 | 456 | 52% helix, 10% strand | P08684 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 6AW · 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate · ligand · 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 | 1102 | 0.86 | 0.87 | 83 | HEM, 6AW |
| 2 | 206 | 0.46 | 0.74 | 30 | empty |
| 3 | 92 | 0.44 | 0.79 | 18 | empty |
| 4 | 110 | 0.43 | 0.77 | 27 | 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 4K9V · PDBe 4K9V · UniProt P08684
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