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Ellermann, M., Lerner, C., Rudolph, M.G.To be published.
5LQC
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
- PDB DOI: https://doi.org/10.2210/pdb5LQC/pdb
- Classification: TRANSFERASE
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2016-08-16 Released: 2016-08-31
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 ?
- R-Value Free: 0.250
- R-Value Work: 0.199
- R-Value Observed: 0.202
Starting Model: other
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This is version 1.1 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Catechol O-methyltransferase | 221 | Rattus norvegicus | Mutation(s): 0 Gene Names: Comt EC: 2.1.1.6 |  | |
UniProt | |||||
Find proteins for P22734 (Rattus norvegicus) Explore P22734 Go to UniProtKB: P22734 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P22734 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 542 Query on 542 | B [auth A] | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide C26 H25 F N6 O6 NSQDVYXOGVOLPV-WKWRZTKWSA-N |  | ||
| MG Query on MG | C [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.90 ?
- R-Value Free: 0.250
- R-Value Work: 0.199
- R-Value Observed: 0.202
- Space Group: P 32 2 1
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 50.758 | ¦Á = 90 |
| b = 50.758 | ¦Â = 90 |
| c = 170.215 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| PDB_EXTRACT | data extraction |
| PHENIX | refinement |
| XDS | data reduction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2016-08-31 Deposition Author(s): Ehler, A., Ellermann, M., Lerner, C., Rudolph, M.G.
Revision History (Full details and data files)
- Version 1.0: 2016-08-31
Type: Initial release - Version 1.1: 2024-05-01
Changes: Data collection, Database references, Refinement description
