MolNFT v1 · #144866 · protein
Nicotine oxidoreductase in complex with S-nicotine
6C71 · Amine oxidase: “Nicotine oxidoreductase in complex with S-nicotine”. X-ray diffraction, 2 ligands (NCT, FAD), 15 pockets (best druggability 0.86). MolNFT v1 #144866 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6C71
- Type
- protein
- Length
- 1,751 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine oxidase
- UniProt
- F8G0P2
- Ligands
- NCT, FAD
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amine oxidase | protein | 432 | 38% helix, 25% strand | F8G0P2 |
| B | Amine oxidase | protein | 440 | 37% helix, 26% strand | F8G0P2 |
| C | Amine oxidase | protein | 440 | 37% helix, 25% strand | F8G0P2 |
| D | Amine oxidase | protein | 439 | 36% helix, 25% strand | F8G0P2 |
Ligands and binding sites
- NCT · (S)-3-(1-methylpyrrolidin-2-yl)pyridine · ligand · 4 copies · chains A, B, C, D
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 383 | 0.86 | 0.95 | 54 | NCT, FAD |
| 2 | 379 | 0.86 | 0.95 | 52 | NCT, FAD |
| 3 | 385 | 0.86 | 0.95 | 53 | NCT, FAD |
| 4 | 383 | 0.86 | 0.95 | 56 | NCT, FAD |
| 5 | 1172 | 0.84 | 0.85 | 94 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1667 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 770 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 722 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 574 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 11 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6C71 · Nicotine Oxidoreductase in Complex with S-nicotine · the same entry in another collection · 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 F8G0P2
- Elsewhere: RCSB PDB 6C71 · PDBe 6C71 · UniProt F8G0P2
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