MolNFT v1 · #92419 · protein
Sterol 14-alpha demethylase (CYP51) from trypanosoma brucei in complex with the vni derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H- imidazol-1-YL)ETHYL)-4-(5-phenyl-1,3,4-oxadiazol-2-YL)BENZAMIDE [VNI/VNF (vfv)]
4G7G · Sterol 14-alpha-demethylase: “Sterol 14-alpha demethylase (CYP51) from trypanosoma brucei in complex with the vni derivative…”. X-ray diffraction, 2 ligands (HEM, VFV), 20 pockets (best druggability 0.89). MolNFT v1 #92419 on…
- PDB
- 4G7G
- Type
- protein
- Length
- 1,792 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha-demethylase
- EC
- 1.14.13.70
- UniProt
- Q385E8
- Ligands
- HEM, VFV
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Sterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 448 | 54% helix, 12% strand | Q385E8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 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 · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1028 | 0.89 | 0.90 | 93 | HEM, VFV |
| 2 | 1132 | 0.89 | 0.90 | 98 | HEM, VFV |
| 3 | 987 | 0.86 | 0.86 | 80 | HEM, VFV |
| 4 | 953 | 0.86 | 0.86 | 83 | HEM, VFV |
| 5 | 323 | 0.57 | 0.76 | 33 | empty |
Interfaces
3 interfaces between chains.
- A–D · 1070 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 424 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 166 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4G7G · Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI… · 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 Q385E8
- Elsewhere: RCSB PDB 4G7G · PDBe 4G7G · UniProt Q385E8
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