Download MendeleyCrystal Structure of COMT complex
Lerner, C., Rudolph, M.G.To be published.
5P8W
Crystal Structure of COMT in complex with [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine
- PDB DOI: https://doi.org/10.2210/pdb5P8W/pdb
- Deposition Group: G_1002007 ExploreG_1002007
- Classification: TRANSFERASE
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2016-08-25 Released: 2016-09-07
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.03 Å
- R-Value Free: 0.204
- R-Value Work: 0.168
- R-Value Observed: 0.170
This is version 1.3 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): 2 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 | |
| O01 Query on O01 | E [auth A], J [auth B], O [auth C] | [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methanamine C9 H12 N4 S IPDYKGULJOZYNW-UHFFFAOYSA-N |  | ||
| DTT Query on DTT | D [auth A], I [auth B], N [auth C] | 2,3-DIHYDROXY-1,4-DITHIOBUTANE C4 H10 O2 S2 VHJLVAABSRFDPM-IMJSIDKUSA-N |  | ||
| FMT Query on FMT | F [auth A], K [auth B], P [auth C] | FORMIC ACID C H2 O2 BDAGIHXWWSANSR-UHFFFAOYSA-N |  | ||
| NA Query on NA | G [auth A], H [auth A], L [auth B], M [auth B], Q [auth C] | SODIUM ION Na FKNQFGJONOIPTF-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.03 Å
- R-Value Free: 0.204
- R-Value Work: 0.168
- R-Value Observed: 0.170
- Space Group: C 2 2 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 94.931 | α = 90 |
| b = 176.379 | β = 90 |
| c = 119.6 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| PHENIX | refinement |
| XDS | data reduction |
| PHASER | phasing |
| PDB_EXTRACT | data extraction |
Entry History
Deposition Data
- Released Date: 2016-09-07 Deposition Author(s): Ehler, A., Lerner, C., Rudolph, M.G.
Revision History (Full details and data files)
- Version 1.0: 2016-09-07
Type: Initial release - Version 1.1: 2018-02-21
Changes: Derived calculations, Structure summary - Version 1.2: 2021-11-17
Changes: Database references, Derived calculations, Structure summary - Version 1.3: 2024-04-03
Changes: Data collection, Refinement description
