Research workbench
Isavuconazole bound complex of acanthamoeba castellanii CYP51
Analyse Isavuconazole bound complex of acanthamoeba castellanii CYP51 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6UX0
- Type
- protein
- Length
- 2,481 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Obtusifoliol 14ALPHADEMETHYLASE
- UniProt
- L8GJB3
- Ligands
- HEM, QKM, FE
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Obtusifoliol 14ALPHADEMETHYLASE | protein | 413 | 51% helix, 10% strand | L8GJB3 |
| B, C, D | Obtusifoliol 14ALPHADEMETHYLASE | protein | 414 | 54% helix, 11% strand | L8GJB3 |
| E, F | Obtusifoliol 14ALPHADEMETHYLASE | protein | 413 | 54% helix, 11% strand | L8GJB3 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 6 copies · chains A, B, C, D, E, F
- QKM · 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile · ligand · 6 copies · chains A, B, C, D, E, F
- FE · Fe (III) ion · metal · 2 copies · chains B, C, A, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 927 | 0.85 | 0.85 | 75 | HEM, QKM |
| 2 | 921 | 0.85 | 0.85 | 73 | HEM, QKM |
| 3 | 841 | 0.84 | 0.86 | 71 | HEM, QKM |
| 4 | 962 | 0.84 | 0.85 | 84 | HEM, QKM |
| 5 | 1022 | 0.83 | 0.84 | 84 | HEM, QKM |
Interfaces
6 interfaces between chains.
- A–E · 571 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 443 Ų buried · 3 hydrogen bonds · protein-protein
- A–F · 394 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 383 Ų buried · 1 hydrogen bond · protein-protein
- A–B · 235 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6UX0 · Isavuconazole bound complex of Acanthamoeba castellanii CYP51 · the same entry in another collection · chain F against F, 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 L8GJB3
- Elsewhere: RCSB PDB 6UX0 · PDBe 6UX0 · UniProt L8GJB3
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