MolNFT v1 · #86866 · protein
CYP51 of trypanosoma brucei bound to (S)-N-(3-(1H-indol-3- yl)-1-oxo-1-(pyridin-4-YLAMINO)PROPAN-2-yl)-3,3'-difluoro-( 1,1'-biphenyl)-4-carboxamide
4BJK · Lanosterol 14-alpha-demethylase: “CYP51 of trypanosoma brucei bound to (S)-N-(3-(1H-indol-3…”. X-ray diffraction, 2 ligands (HEM, 18I), 20 pockets (best druggability 0.85). MolNFT v1 #86866 on GenesisL1: 3D structure, binding sites…
- PDB
- 4BJK
- Type
- protein
- Length
- 1,794 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lanosterol 14-alpha-demethylase
- EC
- 1.14.13.70
- UniProt
- Q385E8
- Ligands
- HEM, 18I
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 450 | 52% helix, 12% strand | Q385E8 |
| D | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 444 | 53% helix, 11% strand | Q385E8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- 18I · 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide · 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 926 | 0.85 | 0.86 | 76 | HEM, 18I |
| 2 | 999 | 0.85 | 0.85 | 72 | HEM, 18I |
| 3 | 1043 | 0.85 | 0.85 | 80 | HEM, 18I |
| 4 | 1057 | 0.85 | 0.85 | 93 | HEM, 18I |
| 5 | 574 | 0.78 | 0.84 | 46 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1121 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 972 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 422 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4BJK · CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1… · 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 4BJK · PDBe 4BJK · UniProt Q385E8
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