MolNFT v1 · #32526 · protein
Agao in complex with ruthenium-C4-wire at 1.73 ångströms
2BT3 · Phenylethylamine oxidase: “Agao in complex with ruthenium-C4-wire at 1.73 ångströms”. X-ray diffraction, 4 ligands (R4A, CU, NA), 6 pockets (best druggability 0.70). MolNFT v1 #32526 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2BT3
- Type
- protein
- Length
- 620 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenylethylamine oxidase
- EC
- 1.4.3.6
- UniProt
- P46881
- Ligands
- R4A, CU, NA, SO4
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phenylethylamine oxidase (EC 1.4.3.6) | protein | 620 | 13% helix, 43% strand | P46881 |
Ligands and binding sites
- R4A · Bis[1h,1'h-2,2'-bipyridinato(2-)-kappa~2~n~1~,n~1'~]{3-[4-(1,10-dihydro-1,10-phenanthrolin-4-yl-kappa~2~n~1~,n~10~)butoxy]-N,N-dimethylanilinato(2-)}ruthenium · ligand · chains A
- CU · Copper (II) ion · metal · chains A
- NA · Sodium ion · metal · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 317 | 0.70 | 0.84 | 62 | empty |
| 2 | 181 | 0.52 | 0.78 | 29 | empty |
| 3 | 64 | 0.42 | 0.82 | 17 | empty |
| 4 | 85 | 0.36 | 0.75 | 22 | empty |
| 5 | 56 | 0.32 | 0.76 | 16 | empty |
Modifications
Observed in the structure: 1 disulfide, 1 modified (disulfide, nonstandard).
Compared structures
- 2BT3 · AGAO in complex with Ruthenium-C4-wire at 1.73 angstroms · 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 P46881
- Elsewhere: RCSB PDB 2BT3 · PDBe 2BT3 · UniProt P46881
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