MolNFT v1 · #32684 · protein
Human monoamine oxidase a in complex with clorgyline, crystal form B
2BXS · Amine oxidase [flavin-containing] a: “Human monoamine oxidase a in complex with clorgyline, crystal form B”. X-ray diffraction, 2 ligands (FAD, MLG), 5 pockets (best druggability 0.84). MolNFT v1 #32684 on GenesisL1: 3D structure…
- PDB
- 2BXS
- Type
- protein
- Length
- 980 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine oxidase [flavin-containing] a
- EC
- 1.4.3.4
- UniProt
- P21397
- Ligands
- FAD, MLG
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Amine oxidase [flavin-containing] a (EC 1.4.3.4) | protein | 490 | 37% helix, 19% strand | P21397 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- MLG · N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl-N-prop-2-ynylamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.84 | 0.85 | 114 | FAD, MLG |
| 2 | 1144 | 0.84 | 0.84 | 131 | FAD, MLG |
| 3 | 52 | 0.69 | 0.97 | 22 | empty |
| 4 | 99 | 0.45 | 0.79 | 18 | empty |
| 5 | 80 | 0.44 | 0.80 | 16 | empty |
Modifications
Observed in the structure: 2 cofactor (flavinylation).
Compared structures
- 2BXS · Human Monoamine Oxidase A in complex with Clorgyline, Crystal Form B · the same entry in another collection · chain A against A, TM-score 1.00
- P21397 · AlphaFold monomer V2.0 prediction for amine oxidase [flavin- containing] a (P21397) · a predicted model of the same protein · chain B 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 P21397
- Elsewhere: RCSB PDB 2BXS · PDBe 2BXS · UniProt P21397
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