Research workbench
Mao inhibition by rasagiline analogues
Analyse Mao inhibition by rasagiline analogues in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2C64
- Type
- protein
- Length
- 993 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine oxidase (flavin-containing) B
- EC
- 1.4.3.4
- UniProt
- P27338
- Ligands
- FAD, MA0
- Pockets
- 13 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amine oxidase (flavin-containing) B (EC 1.4.3.4) | protein | 499 | 38% helix, 20% strand | P27338 |
| B | Amine oxidase (flavin-containing) B (EC 1.4.3.4) | protein | 494 | 38% helix, 20% strand | P27338 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- MA0 · (1R)-6-hydroxy-N-methyl-N-[(1Z)-prop-2-en-1-ylidene]indan-1-aminium · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.88 | 0.95 | 68 | FAD, MA0 |
| 2 | 454 | 0.88 | 0.95 | 70 | FAD |
| 3 | 221 | 0.56 | 0.79 | 33 | empty |
| 4 | 243 | 0.56 | 0.78 | 37 | empty |
| 5 | 248 | 0.56 | 0.78 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 2088 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (flavinylation).
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 P27338
- Elsewhere: RCSB PDB 2C64 · PDBe 2C64 · UniProt P27338
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