MolNFT v1 · #87406 · protein
Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4- YLAMINO)PROPAN-2-yl)-4-(4-(2,4-DIFLUOROPHENYL)PIPERAZIN-1- yl)-2-fluorobenzamide.
4C0C · Sterol 14-alpha demethylase: “Crystal structure of trypanosoma cruzi CYP51 bound to the inhibitor…”. X-ray diffraction, 3 ligands (HEM, WVH, SO4), 5 pockets (best druggability 0.86). MolNFT v1 #87406 on GenesisL1: 3D structure…
- PDB
- 4C0C
- Type
- protein
- Length
- 446 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, WVH, SO4
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 446 | 53% helix, 12% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- WVH · 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide · ligand · chains A
- SO4 · Sulfate ion · ion · 13 copies · chains A
- GOL · Glycerol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1064 | 0.86 | 0.86 | 92 | HEM, WVH, GOL |
| 2 | 196 | 0.50 | 0.76 | 28 | empty |
| 3 | 80 | 0.46 | 0.81 | 20 | SO4 |
| 4 | 75 | 0.44 | 0.81 | 21 | SO4 |
| 5 | 81 | 0.34 | 0.75 | 21 | SO4 |
Compared structures
- 4C0C · Crystal structure of Trypanosoma cruzi CYP51 bound to the 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 Q5I4E1
- Elsewhere: RCSB PDB 4C0C · PDBe 4C0C · UniProt Q5I4E1
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