MolNFT v1 · #31013 · protein
Crystal structure of tryptamine-reduced aromatic amine dehydrogenase (aadh) from alcaligenes faecalis in complex with tryptamine
2AGW: “Crystal structure of tryptamine-reduced aromatic amine dehydrogenase (aadh) from alcaligenes faecalis in…”. X-ray diffraction, 1 ligand (TSS), 7 pockets (best druggability 0.81). MolNFT v1 #31013 on GenesisL1: 3D structure, binding…
- PDB
- 2AGW
- Type
- protein
- Length
- 949 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic amine dehydrogenase
- EC
- 1.4.99.4
- UniProt
- P84888
- Ligands
- TSS
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 7% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Aromatic amine dehydrogenase (EC 1.4.99.4) | protein | 109 | 11% helix, 32% strand | — |
| H | Aromatic amine dehydrogenase (EC 1.4.99.4) | protein | 119 | 13% helix, 31% strand | — |
| A | Aromatic amine dehydrogenase (EC 1.4.99.4) | protein | 360 | 6% helix, 49% strand | P84888 |
| B | Aromatic amine dehydrogenase (EC 1.4.99.4) | protein | 361 | 6% helix, 48% strand | P84888 |
Ligands and binding sites
- TSS · 2-(1H-indol-3-yl)ethanamine · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 562 | 0.81 | 0.87 | 42 | empty |
| 2 | 553 | 0.79 | 0.85 | 41 | empty |
| 3 | 257 | 0.70 | 0.85 | 38 | TSS |
| 4 | 52 | 0.68 | 0.97 | 21 | empty |
| 5 | 227 | 0.67 | 0.84 | 33 | TSS |
Interfaces
5 interfaces between chains.
- H–A · 1394 Ų buried · 29 hydrogen bonds · protein-protein
- D–B · 1379 Ų buried · 27 hydrogen bonds · protein-protein
- H–B · 974 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 923 Ų buried · 18 hydrogen bonds · protein-protein
- D–A · 908 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 2AGW · Crystal structure of tryptamine-reduced aromatic amine dehydrogenase (AADH) from… · the same entry in another collection · chain D against D, TM-score 1.00
- P84888 · AlphaFold monomer V2.0 prediction for aralkylamine dehydrogenase heavy chain (P84888) · 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 P84888
- Elsewhere: RCSB PDB 2AGW · PDBe 2AGW · UniProt P84888
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