MolNFT v1 · #179841 · protein
NICA2 variant N462Y/W427Y in complex with (S)-nicotine
7KHN · Amine oxidase: “NICA2 variant N462Y/W427Y in complex with (S)-nicotine”. X-ray diffraction, 2 ligands (NCT, FAD), 3 pockets (best druggability 0.88). MolNFT v1 #179841 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7KHN
- Type
- protein
- Length
- 438 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine oxidase
- UniProt
- F8G0P2
- Ligands
- NCT, FAD
- Pockets
- 3 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amine oxidase | protein | 438 | 35% helix, 25% strand | F8G0P2 |
Ligands and binding sites
- NCT · (S)-3-(1-methylpyrrolidin-2-yl)pyridine · ligand · 2 copies · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 486 | 0.88 | 0.94 | 66 | FAD, NCT |
| 2 | 332 | 0.66 | 0.80 | 27 | NCT |
| 3 | 56 | 0.38 | 0.80 | 14 | empty |
Compared structures
- 7KHN · NicA2 variant N462Y/W427Y 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 7KHN · PDBe 7KHN · UniProt F8G0P2
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