MolNFT v1 · #127266 · protein
Crystal structure of human monoamine oxidase B (mao B) in complex with N(FURAN2YLMETHYL)NMETHYLPROP2YN1AMINE (F2MPA)
5MRL · Amine oxidase [flavin-containing] B: “Crystal structure of human monoamine oxidase B (mao B) in complex with N(FURAN2YLMETHYL)NMETHYLPROP2YN1AMINE…”. X-ray diffraction, 2 ligands (FAD, F2M), 11 pockets (best druggability 0.88).…
- PDB
- 5MRL
- 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, F2M
- Pockets
- 11 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amine oxidase [flavin-containing] B (EC 1.4.3.4) | protein | 499 | 39% helix, 19% strand | P27338 |
| B | Amine oxidase [flavin-containing] B (EC 1.4.3.4) | protein | 494 | 39% helix, 20% strand | P27338 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- F2M · (~{E})-~{N}-(furan-2-ylmethyl)-~{N}-methyl-prop-1-en-1-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 444 | 0.88 | 0.95 | 68 | FAD, F2M |
| 2 | 690 | 0.85 | 0.89 | 97 | FAD, F2M |
| 3 | 327 | 0.60 | 0.78 | 48 | empty |
| 4 | 234 | 0.55 | 0.77 | 30 | empty |
| 5 | 221 | 0.53 | 0.77 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 2132 Ų buried · 39 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (flavinylation).
Compared structures
- 5MRL · Crystal structure of human monoamine oxidase B (MAO B) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P27338 · AlphaFold monomer V2.0 prediction for amine oxidase [flavin- containing] B (P27338) · a predicted model of the same protein · 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 P27338
- Elsewhere: RCSB PDB 5MRL · PDBe 5MRL · UniProt P27338
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