Research workbench
Structure of mycobacterium tuberculosis CYP121 in complex with the antifungal drug fluconazole
Analyse Structure of mycobacterium tuberculosis CYP121 in complex with the antifungal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2IJ7
- Type
- protein
- Length
- 2,346 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 121
- EC
- 1.14.-.-
- UniProt
- P0A514
- Ligands
- HEM, TPF
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Cytochrome P450 121 (EC 1.14.-.-) | protein | 391 | 52% helix, 10% strand | P0A514 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 6 copies · chains A, B, C, D, E, F
- TPF · 2-(2,4-difluorophenyl)-1,3-di(1h-1,2,4-triazol-1-yl)propan-2-ol · ligand · 5 copies · chains A, B, C, D, 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 870 | 0.87 | 0.89 | 85 | HEM, TPF |
| 2 | 759 | 0.87 | 0.90 | 77 | HEM, TPF |
| 3 | 926 | 0.87 | 0.88 | 86 | HEM, TPF |
| 4 | 835 | 0.86 | 0.89 | 77 | HEM, TPF |
| 5 | 843 | 0.86 | 0.88 | 81 | HEM, TPF |
Interfaces
4 interfaces between chains.
- D–E · 419 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 330 Ų buried · 4 hydrogen bonds · protein-protein
- C–F · 274 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 169 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2IJ7 · Structure of Mycobacterium tuberculosis CYP121 in complex with the antifungal drug… · 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 P0A514
- Elsewhere: RCSB PDB 2IJ7 · PDBe 2IJ7 · UniProt P0A514
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