MolNFT v1 · #8692 · protein
Covalent adduct between polyamine oxidase and N1ETHYLN11((CYCLOHEPTYL)METHYL)4,8DIAZAUNDECANE at pH 7.0
1H86: “Covalent adduct between polyamine oxidase and N1ETHYLN11((CYCLOHEPTYL)METHYL)4,8DIAZAUNDECANE at pH 7.0”. X-ray diffraction, 5 ligands (FAD, NBA, NAG), 18 pockets (best druggability 0.86). MolNFT v1 #8692 on GenesisL1: 3D structure…
- PDB
- 1H86
- Type
- protein
- Length
- 1,383 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyamine oxidase
- EC
- 1.5.3.14, 1.5.3.15
- UniProt
- O64411
- Ligands
- FAD, NBA, NAG, MAN, FCA
- Pockets
- 18 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyamine oxidase (EC 1.5.3.14, 1.5.3.15) | protein | 459 | 35% helix, 22% strand | O64411 |
| B, C | Polyamine oxidase (EC 1.5.3.14, 1.5.3.15) | protein | 462 | 34% helix, 22% strand | O64411 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- NBA · 3-[(3-{[3-(methylamino)propyl]amino}propyl)amino]propane-1,1-diol · ligand · 3 copies · chains A, B, C
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 6 copies · chains B, C, A
- MAN · alpha-D-mannopyranose · sugar · 2 copies
- FCA · alpha-D-fucopyranose · sugar
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.86 | 0.94 | 76 | empty |
| 2 | 689 | 0.83 | 0.87 | 77 | FAD, NBA |
| 3 | 663 | 0.82 | 0.87 | 80 | FAD, NBA |
| 4 | 677 | 0.82 | 0.86 | 77 | FAD, NBA |
| 5 | 147 | 0.58 | 0.84 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 1979 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 1H86 · COVALENT ADDUCT BETWEEN POLYAMINE OXIDASE AND N1ethylN11((cycloheptyl)methyl)4,8diazaundec… · the same entry in another collection · chain A against A, TM-score 1.00
- O64411 · AlphaFold monomer V2.0 prediction for polyamine oxidase 1 (O64411) · 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 O64411
- Elsewhere: RCSB PDB 1H86 · PDBe 1H86 · UniProt O64411
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