Download MendeleyStructure-reactivity correlations and kinetic isotope effects in aromatic amine dehydrogenase
Hothi, P., Roujeinikova, A., Sutcliffe, M.J., Cullis, P., Leys, D., Scrutton, N.S.To be published.
2HKM
Crystal structure of the Schiff base intermediate in the reductive half-reaction of aromatic amine dehydrogenase (AADH) with phenylethylamine.
- PDB DOI: https://doi.org/10.2210/pdb2HKM/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Alcaligenes faecalis
- Mutation(s): No
- Deposited: 2006-07-05 Released: 2008-04-01
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.191
- R-Value Work: 0.159
wwPDB Validation 3D Report Full Report
This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Aromatic amine dehydrogenase | A [auth D], B [auth H] | 135 | Alcaligenes faecalis | Mutation(s): 0 EC: 1.4.99.4 |  |
UniProt | |||||
Find proteins for P84887 (Alcaligenes faecalis) Explore P84887 Go to UniProtKB: P84887 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P84887 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Aromatic amine dehydrogenase | C [auth A], D [auth B] | 362 | Alcaligenes faecalis | Mutation(s): 0 EC: 1.4.99.4 |  |
UniProt | |||||
Find proteins for P84888 (Alcaligenes faecalis) Explore P84888 Go to UniProtKB: P84888 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P84888 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| PEA Query on PEA | E [auth D], F [auth H] | 2-PHENYLETHYLAMINE C8 H12 N BHHGXPLMPWCGHP-UHFFFAOYSA-O |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| TRQ Query on TRQ | A [auth D], B [auth H] | L-PEPTIDE LINKING | C11 H10 N2 O4 |  | TRP |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.191
- R-Value Work: 0.159
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 70.398 | α = 90 |
| b = 89.109 | β = 90.47 |
| c = 80.082 | γ = 90 |
| Software Name | Purpose |
|---|---|
| SCALA | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| MOSFLM | data reduction |
Entry History
Deposition Data
- Released Date: 2008-04-01 Deposition Author(s): Roujeinikova, A., Leys, D.
Revision History (Full details and data files)
- Version 1.0: 2008-04-01
Type: Initial release - Version 1.1: 2011-07-13
Changes: Derived calculations, Version format compliance
