MolNFT v1 · #68622 · protein
Crystal structure of sterol 14-alpha demethylase (CYP51) from trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole
3K1O · Sterol 14 alpha-demethylase: “Crystal structure of sterol 14-alpha demethylase (CYP51) from trypanosoma cruzi in complex with a potential…”. X-ray diffraction, 2 ligands (HEM, POZ), 5 pockets (best druggability 0.86). MolNFT v1…
- PDB
- 3K1O
- Type
- protein
- Length
- 442 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14 alpha-demethylase
- EC
- 1.14.13.70
- UniProt
- Q5I4E1
- Ligands
- HEM, POZ
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14 alpha-demethylase (EC 1.14.13.70) | protein | 442 | 51% helix, 12% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- POZ · 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 847 | 0.86 | 0.88 | 79 | HEM, POZ |
| 2 | 247 | 0.53 | 0.76 | 31 | empty |
| 3 | 79 | 0.41 | 0.79 | 13 | empty |
| 4 | 84 | 0.37 | 0.76 | 19 | empty |
| 5 | 79 | 0.35 | 0.76 | 16 | empty |
Compared structures
- 3K1O · Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in… · 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 Q5I4E1
- Elsewhere: RCSB PDB 3K1O · PDBe 3K1O · UniProt Q5I4E1
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