MolNFT v1 · #46955 · protein
Crystal structure of aromatic amine dehydrogenase ttq- phenylacetaldehyde adduct oxidized with ferricyanide
2OK4 · Aromatic amine dehydrogenase, small subunit: “Crystal structure of aromatic amine dehydrogenase ttq- phenylacetaldehyde adduct oxidized with ferricyanide”. X-ray diffraction, 1 ligand (HY1), 7 pockets (best druggability 0.81).…
- PDB
- 2OK4
- Type
- protein
- Length
- 953 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic amine dehydrogenase, small subunit; Aromatic amine dehydrogenase, large subunit
- EC
- 1.4.99.4
- UniProt
- Q0VKG6, Q0VKG7
- Ligands
- HY1
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 8% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Aromatic amine dehydrogenase, small subunit (EC 1.4.99.4) | protein | 110 | 11% helix, 37% strand | Q0VKG6 |
| H | Aromatic amine dehydrogenase, small subunit (EC 1.4.99.4) | protein | 122 | 18% helix, 34% strand | Q0VKG6 |
| A | Aromatic amine dehydrogenase, large subunit (EC 1.4.99.4) | protein | 360 | 6% helix, 49% strand | Q0VKG7 |
| B | Aromatic amine dehydrogenase, large subunit (EC 1.4.99.4) | protein | 361 | 6% helix, 48% strand | Q0VKG7 |
Ligands and binding sites
- HY1 · Phenylacetaldehyde · ligand · 2 copies · chains D, B, H, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.81 | 0.86 | 44 | empty |
| 2 | 579 | 0.81 | 0.86 | 39 | empty |
| 3 | 147 | 0.48 | 0.77 | 20 | empty |
| 4 | 139 | 0.48 | 0.78 | 19 | empty |
| 5 | 85 | 0.36 | 0.76 | 17 | empty |
Interfaces
5 interfaces between chains.
- H–A · 1425 Ų buried · 28 hydrogen bonds · protein-protein
- D–B · 1393 Ų buried · 28 hydrogen bonds · protein-protein
- H–B · 960 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 926 Ų buried · 20 hydrogen bonds · protein-protein
- D–A · 863 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 covalent, 2 modified (disulfide, covalent ligand, nonstandard).
Compared structures
- 2OK4 · Crystal structure of aromatic amine dehydrogenase TTQ-phenylacetaldehyde adduct oxidized… · the same entry in another collection · chain D against D, 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 Q0VKG6
- Every structure of UniProt Q0VKG7
- Elsewhere: RCSB PDB 2OK4 · PDBe 2OK4 · UniProt Q0VKG6 · UniProt Q0VKG7
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