MolNFT v1 · #118121 · protein
Saccharomyces cerevisiae CYP51 (lanosterol 14-alpha demethylase) G73W mutant in complex with itraconazole
5ESH: “Saccharomyces cerevisiae CYP51 (lanosterol 14-alpha demethylase) G73W mutant in complex with itraconazole”. X-ray diffraction, 2 ligands (HEM, 1YN), 4 pockets (best druggability 0.87). MolNFT v1 #118121 on GenesisL1: 3D structure…
- PDB
- 5ESH
- Type
- protein
- Length
- 528 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- A6ZSR0
- Ligands
- HEM, 1YN
- Pockets
- 4 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha demethylase (EC 1.14.13.70) | protein | 528 | 51% helix, 11% strand | A6ZSR0 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 1YN · 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.87 | 0.90 | 69 | HEM, 1YN |
| 2 | 254 | 0.60 | 0.79 | 29 | empty |
| 3 | 187 | 0.58 | 0.81 | 37 | empty |
| 4 | 133 | 0.46 | 0.77 | 27 | empty |
Compared structures
- 5ESH · Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) G73W mutant in complex… · 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 5ESH · PDBe 5ESH · UniProt A6ZSR0
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