MolNFT v1 · #107685 · protein
Human sterol 14-alpha demethylase (CYP51) in complex with vfv in P1 space group
4UHL: “Human sterol 14-alpha demethylase (CYP51) in complex with vfv in P1 space group”. X-ray diffraction, 2 ligands (VFV, HEM), 20 pockets (best druggability 0.88). MolNFT v1 #107685 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4UHL
- Type
- protein
- Length
- 3,560 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase
- EC
- 1.14.13.70
- UniProt
- Q16850
- Ligands
- VFV, HEM
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Sterol 14-alpha demethylase (EC 1.14.13.70) | protein | 445 | 55% helix, 12% strand | Q16850 |
Ligands and binding sites
- VFV · N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide · ligand · 16 copies · chains A, F, B, C, D, E, G, H
- HEM · Protoporphyrin IX containing Fe · ligand · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1107 | 0.88 | 0.89 | 83 | HEM, VFV |
| 2 | 1104 | 0.88 | 0.88 | 80 | HEM, VFV |
| 3 | 1086 | 0.88 | 0.88 | 81 | HEM, VFV |
| 4 | 1059 | 0.88 | 0.88 | 84 | HEM, VFV |
| 5 | 1070 | 0.87 | 0.88 | 81 | HEM, VFV |
Interfaces
9 interfaces between chains.
- A–F · 1186 Ų buried · 9 hydrogen bonds · protein-protein
- E–G · 1108 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 982 Ų buried · 6 hydrogen bonds · protein-protein
- C–H · 648 Ų buried · 8 hydrogen bonds · protein-protein
- B–G · 273 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4UHL · Human sterol 14-alpha demethylase (CYP51) in complex with vfv in P1 space group · the same entry in another collection · chain F against F, TM-score 1.00
- Q16850 · AlphaFold monomer V2.0 prediction for lanosterol 14-alpha demethylase (Q16850) · a predicted model of the same protein · chain G against A, TM-score 0.99
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 Q16850
- Elsewhere: RCSB PDB 4UHL · PDBe 4UHL · UniProt Q16850
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