Research workbench
S. cerevisiae CYP51 complexed with courmarin-containing inhibitor
Analyse S. cerevisiae CYP51 complexed with courmarin-containing inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 8DL4
- Type
- protein
- Length
- 525 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha demethylase
- UniProt
- A6ZSR0
- Ligands
- HEM, SKX, BGC
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha demethylase | protein | 525 | 53% helix, 10% strand | A6ZSR0 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- SKX · 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide · ligand · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- 1PE · Pentaethylene glycol · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 891 | 0.87 | 0.88 | 81 | HEM, SKX |
| 2 | 224 | 0.57 | 0.79 | 28 | empty |
| 3 | 221 | 0.56 | 0.79 | 37 | empty |
| 4 | 123 | 0.45 | 0.77 | 24 | empty |
Compared structures
- 8DL4 · S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR · the same entry in another collection · chain A against A, TM-score 1.00
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 A6ZSR0
- Elsewhere: RCSB PDB 8DL4 · PDBe 8DL4 · UniProt A6ZSR0
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