MolNFT v1 · #148313 · protein
Crystal structure of a dual function amine OXIDASE/CYCLASE in complex with substrate analogues
6F32 · Amine oxidase lkce: “Crystal structure of a dual function amine OXIDASE/CYCLASE in complex with substrate analogues”. X-ray diffraction, 4 ligands (FAD, CJ8, CJE), 8 pockets (best druggability 0.84). MolNFT v1 #148313 on GenesisL1…
- PDB
- 6F32
- Type
- protein
- Length
- 865 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amine oxidase lkce
- UniProt
- Q83X90
- Ligands
- FAD, CJ8, CJE, CA
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amine oxidase lkce | protein | 434 | 37% helix, 23% strand | Q83X90 |
| B | Amine oxidase lkce | protein | 431 | 37% helix, 23% strand | Q83X90 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CJ8 · (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide · ligand · chains A
- CJE · ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate · ligand · chains B
- CA · Calcium ion · metal · 5 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 810 | 0.84 | 0.86 | 81 | FAD, ACT, CA, CJE |
| 2 | 965 | 0.83 | 0.84 | 88 | FAD, CJ8 |
| 3 | 251 | 0.64 | 0.82 | 48 | CA, GOL |
| 4 | 267 | 0.60 | 0.79 | 52 | CA |
| 5 | 60 | 0.41 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1364 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 6F32 · Crystal structure of a dual function amine oxidase/cyclase in complex with substrate… · 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 Q83X90
- Elsewhere: RCSB PDB 6F32 · PDBe 6F32 · UniProt Q83X90
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