Download MendeleyCrystal Structure of COMT
Lerner, C., Rudolph, M.G.To be published.
5LQK
Crystal Structure of COMT in complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-[(4-methylphenyl)methyl]benzamide
- PDB DOI: https://doi.org/10.2210/pdb5LQK/pdb
- Classification: TRANSFERASE
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2016-08-17 Released: 2016-08-31
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.24 Å
- R-Value Free: 0.281
- R-Value Work: 0.226
- R-Value Observed: 0.229
This is version 1.0 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 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 72M Query on 72M | E [auth A] | ~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]-5-[(4-methylphenyl)methyl]-2,3-bis(oxidanyl)benzamide C27 H28 N6 O6 FFSCJXJCNPYSCS-ZQIFPUEYSA-N |  | ||
| NHE Query on NHE | F [auth A] | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID C8 H17 N O3 S MKWKNSIESPFAQN-UHFFFAOYSA-N |  | ||
| CL Query on CL | C [auth A], D [auth A] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
| MG Query on MG | B [auth A] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.24 Å
- R-Value Free: 0.281
- R-Value Work: 0.226
- R-Value Observed: 0.229
- Space Group: C 2 2 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 70.424 | α = 90 |
| b = 85.384 | β = 90 |
| c = 79.234 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| PDB_EXTRACT | data extraction |
| REFMAC | refinement |
| XDS | data reduction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2016-08-31 Deposition Author(s): Ehler, A., Lerner, C., Rudolph, M.G.
Revision History (Full details and data files)
- Version 1.0: 2016-08-31
Type: Initial release
