MolNFT v1 · #173468 · protein
Crystal structure of human monoamine oxidase B in complex with (E)-3- phenyl-1-(3-(TRIFLUOROMETHYL)PHENYL)PROP-2-en-1-one
7B0V · Amine oxidase [flavin-containing] B: “Crystal structure of human monoamine oxidase B in complex with (E)-3…”. X-ray diffraction, 3 ligands (FAD, SKB, C15), 13 pockets (best druggability 0.88). MolNFT v1 #173468 on GenesisL1: 3D…
- PDB
- 7B0V
- 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, SKB, C15
- Pockets
- 13 · 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 | 498 | 39% helix, 19% strand | P27338 |
| B | Amine oxidase [flavin-containing] B (EC 1.4.3.4) | protein | 495 | 39% helix, 20% strand | P27338 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- SKB · (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one · ligand · 2 copies · chains A, B
- C15 · N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 436 | 0.88 | 0.96 | 70 | FAD, SKB |
| 2 | 674 | 0.84 | 0.88 | 102 | FAD, SKB |
| 3 | 245 | 0.58 | 0.79 | 32 | empty |
| 4 | 258 | 0.57 | 0.78 | 38 | empty |
| 5 | 216 | 0.52 | 0.77 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 2149 Ų buried · 41 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (flavinylation).
Compared structures
- 7B0V · Crystal Structure of human monoamine oxidase 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 0.99
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 7B0V · PDBe 7B0V · UniProt P27338
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