MolNFT v1 · #108072 · protein
Binding mode, selectivity and potency of N-indolyl- oxopyridinyl-4-amino-propanyl-based inhibitors targeting trypanosoma cruzi CYP51
4UVR · Sterol 14-demethylase, CYP51: “Binding mode, selectivity and potency of N-indolyl- oxopyridinyl-4-amino-propanyl-based inhibitors targeting…”. X-ray diffraction, 3 ligands (HEM, J5Y, SO4), 5 pockets (best druggability 0.87). MolNFT…
- PDB
- 4UVR
- Type
- protein
- Length
- 439 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-demethylase, CYP51
- EC
- 1.14.13.70
- UniProt
- Q5I4E1
- Ligands
- HEM, J5Y, SO4
- Pockets
- 5 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sterol 14-demethylase, CYP51 (EC 1.14.13.70) | protein | 439 | 55% helix, 12% strand | Q5I4E1 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- J5Y · Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 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 | 1052 | 0.87 | 0.87 | 87 | HEM, J5Y |
| 2 | 166 | 0.46 | 0.76 | 25 | empty |
| 3 | 68 | 0.43 | 0.81 | 17 | empty |
| 4 | 79 | 0.31 | 0.73 | 17 | empty |
| 5 | 52 | 0.26 | 0.73 | 11 | empty |
Compared structures
- 4UVR · Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based… · 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 4UVR · PDBe 4UVR · UniProt Q5I4E1
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