Download MendeleyCrystal Structure of a COMT complex
Lerner, C., Rudolph, M.G.To be published.
5P95
rat catechol O-methyltransferase in complex with N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.30A
- PDB DOI: https://doi.org/10.2210/pdb5P95/pdb
- Deposition Group: G_1002010 ExploreG_1002010
- Classification: TRANSFERASE
- Organism(s): Rattus norvegicus
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2016-08-30 Released: 2017-08-30
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.30 ?
- R-Value Free: 0.157
- R-Value Work: 0.121
- R-Value Observed: 0.123
Starting Model: other
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This is version 2.3 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): 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 | |||||
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Small Molecules
| Ligands 6 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 77G Query on 77G | F [auth A] | N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide C23 H23 F N6 O3 CEYCKYPNLWYIGO-UHFFFAOYSA-N |  | ||
| NHE Query on NHE | I [auth A] | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID C8 H17 N O3 S MKWKNSIESPFAQN-UHFFFAOYSA-N |  | ||
| D1D Query on D1D | G [auth A] | (4S,5S)-1,2-DITHIANE-4,5-DIOL C4 H8 O2 S2 YPGMOWHXEQDBBV-QWWZWVQMSA-N |  | ||
| PO4 Query on PO4 | H [auth A] | PHOSPHATE ION O4 P NBIIXXVUZAFLBC-UHFFFAOYSA-K |  | ||
| CL Query on CL | C [auth A], D [auth A], E [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: 1.30 ?
- R-Value Free: 0.157
- R-Value Work: 0.121
- R-Value Observed: 0.123
- Space Group: P 21 21 21
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 49.994 | α = 90 |
| b = 54.03 | β = 90 |
| c = 80.843 | γ = 90 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XSCALE | data scaling |
| 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 2.0: 2017-09-27
Changes: Atomic model, Data collection, Derived calculations, Refinement description - Version 2.1: 2018-02-21
Changes: Structure summary - Version 2.2: 2021-11-17
Changes: Database references, Derived calculations, Structure summary - Version 2.3: 2024-04-03
Changes: Data collection, Refinement description
