MolNFT v1 · #40507 · protein
Crystal structure of N-quinol form of aromatic amine dehydrogenase (aadh) from alcaligenes faecalis, form a cocrystal
2IUR · Aromatic amine dehydrogenase alpha subunit: “Crystal structure of N-quinol form of aromatic amine dehydrogenase (aadh) from alcaligenes faecalis, form a…”. X-ray diffraction, 8 pockets (best druggability 0.82). MolNFT v1 #40507 on…
- PDB
- 2IUR
- Type
- protein
- Length
- 953 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic amine dehydrogenase alpha subunit; Aromatic amine dehydrogenase beta subunit
- EC
- 1.4.99.4
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 7% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic amine dehydrogenase alpha subunit (EC 1.4.99.4) | protein | 360 | 6% helix, 49% strand | — |
| B | Aromatic amine dehydrogenase alpha subunit (EC 1.4.99.4) | protein | 361 | 6% helix, 49% strand | — |
| D | Aromatic amine dehydrogenase beta subunit (EC 1.4.99.4) | protein | 110 | 11% helix, 33% strand | — |
| H | Aromatic amine dehydrogenase beta subunit (EC 1.4.99.4) | protein | 122 | 13% helix, 31% strand | — |
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 583 | 0.82 | 0.87 | 43 | empty |
| 2 | 543 | 0.80 | 0.86 | 42 | empty |
| 3 | 58 | 0.70 | 0.97 | 21 | empty |
| 4 | 60 | 0.70 | 0.97 | 18 | empty |
| 5 | 184 | 0.61 | 0.83 | 36 | empty |
Interfaces
5 interfaces between chains.
- B–D · 1389 Ų buried · 28 hydrogen bonds · protein-protein
- A–H · 1376 Ų buried · 27 hydrogen bonds · protein-protein
- B–H · 957 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 925 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 922 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
- 2IUR · Crystal structure of N-quinol form of aromatic amine dehydrogenase (aadh) from… · 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
- Elsewhere: RCSB PDB 2IUR · PDBe 2IUR
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