Research workbench
Sterol 14-alpha demethylase (CYP51) from trypanosoma brucei in complex with the tipifarnib derivative 6-((4-CHLOROPHENYL)(METHOXY)(1-methyl- 1H-imidazol-5-YL)METHYL)-4-(2,6-difluorophenyl)-1-methylquinolin- 2(1H)-one
Analyse Sterol 14-alpha demethylase (CYP51) from trypanosoma brucei in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3TIK
- Type
- protein
- Length
- 1,800 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sterol 14-alpha demethylase (CYP51)
- EC
- 1.14.13.70
- UniProt
- Q385E8
- Ligands
- HEM, JKF
- Pockets
- 20 · best druggability 0.88
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 (CYP51) (EC 1.14.13.70) | protein | 450 | 54% helix, 12% strand | Q385E8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- JKF · 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one · 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.88 | 0.89 | 93 | HEM, JKF |
| 2 | 1187 | 0.88 | 0.89 | 96 | HEM, JKF |
| 3 | 945 | 0.85 | 0.86 | 75 | HEM, JKF |
| 4 | 1106 | 0.84 | 0.85 | 87 | HEM, JKF |
| 5 | 707 | 0.78 | 0.83 | 63 | empty |
Interfaces
5 interfaces between chains.
- A–D · 1020 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 797 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 712 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 102 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 21 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3TIK · Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the… · 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 3TIK · PDBe 3TIK · UniProt Q385E8
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