Research workbench
X-ray structure of CYP51 from trypanosoma brucei in complex with posaconazole in two different conformations
Analyse X-ray structure of CYP51 from trypanosoma brucei in complex with posaconazole… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2X2N
- Type
- protein
- Length
- 1,780 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, X2N
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 448 | 53% helix, 11% strand | Q385E8 |
| B | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 444 | 53% helix, 11% strand | Q385E8 |
| C | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 441 | 52% helix, 12% strand | Q385E8 |
| D | Lanosterol 14-alpha-demethylase (EC 1.14.13.70) | protein | 447 | 52% helix, 11% strand | Q385E8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- X2N · Posaconazole · 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, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 983 | 0.86 | 0.87 | 106 | empty |
| 2 | 798 | 0.85 | 0.87 | 71 | HEM, X2N |
| 3 | 993 | 0.85 | 0.86 | 101 | empty |
| 4 | 772 | 0.85 | 0.87 | 71 | HEM, X2N |
| 5 | 790 | 0.85 | 0.87 | 74 | HEM, X2N |
Interfaces
5 interfaces between chains.
- A–C · 1117 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 1089 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 1064 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 231 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 148 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2X2N · X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two… · 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 2X2N · PDBe 2X2N · UniProt Q385E8
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