Research workbench
Tranylcypromine complex of cytochrome P450 46A1
Analyse Tranylcypromine complex of cytochrome P450 46A1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MDR
- Type
- protein
- Length
- 852 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholesterol 24-hydroxylase
- EC
- 1.14.13.98
- UniProt
- Q9Y6A2
- Ligands
- HEM, GJZ
- Pockets
- 14 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholesterol 24-hydroxylase (EC 1.14.13.98) | protein | 427 | 54% helix, 12% strand | Q9Y6A2 |
| B | Cholesterol 24-hydroxylase (EC 1.14.13.98) | protein | 425 | 54% helix, 12% strand | Q9Y6A2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GJZ · (1R,2S)-2-phenylcyclopropanamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 498 | 0.87 | 0.93 | 51 | HEM, GJZ |
| 2 | 586 | 0.86 | 0.91 | 64 | HEM, GJZ |
| 3 | 495 | 0.76 | 0.83 | 32 | empty |
| 4 | 75 | 0.56 | 0.87 | 14 | empty |
| 5 | 243 | 0.55 | 0.77 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 593 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 Q9Y6A2
- Elsewhere: RCSB PDB 3MDR · PDBe 3MDR · UniProt Q9Y6A2
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