Download MendeleyCrystal Structure of a COMT complex
Lerner, C., Rudolph, M.G.To be published.
5P90
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A
- PDB DOI: https://doi.org/10.2210/pdb5P90/pdb
- Deposition Group: G_1002009 ExploreG_1002009
- Classification: TRANSFERASE/TRANSFERASE inhibitor
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2016-08-29 Released: 2017-08-30
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.24 Å
- R-Value Free: 0.147
- R-Value Work: 0.120
- R-Value Observed: 0.121
Starting Model: other
View more details
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 6 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 769 Query on 769 | E [auth A] | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide C25 H22 F N3 O3 MYCHLIVPJDYHPD-HNQUOIGGSA-N |  | ||
| NHE Query on NHE | G [auth A], H [auth A] | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID C8 H17 N O3 S MKWKNSIESPFAQN-UHFFFAOYSA-N |  | ||
| D1D Query on D1D | F [auth A] | (4S,5S)-1,2-DITHIANE-4,5-DIOL C4 H8 O2 S2 YPGMOWHXEQDBBV-QWWZWVQMSA-N |  | ||
| PO4 Query on PO4 | I [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| 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: 1.24 Å
- R-Value Free: 0.147
- R-Value Work: 0.120
- R-Value Observed: 0.121
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 49.83 | α = 90 |
| b = 54.141 | β = 90 |
| c = 81.199 | γ = 90 |
| Software Name | Purpose |
|---|---|
| XSCALE | data scaling |
| REFMAC | refinement |
| PDB_EXTRACT | data extraction |
| XDS | data reduction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2017-08-30 Deposition Author(s): Ehler, A., Lerner, C., Rudolph, M.G.
Revision History (Full details and data files)
- Version 1.0: 2017-08-30
Type: Initial release - Version 1.1: 2018-02-21
Changes: 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
