Download MendeleyConceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Mueller, J.M., Kirschner, R., Geyer, A., Klebe, G.(2019) ACS Omega
5OT3
Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117
- PDB DOI: https://doi.org/10.2210/pdb5OT3/pdb
- Classification: TRANSFERASE
- Organism(s): Cricetulus griseus
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): Yes
- Deposited: 2017-08-19 Released: 2018-09-05
- Funding Organization(s): Loewe Corporation
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.228
- R-Value Work: 0.184
- R-Value Observed: 0.186
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 |
| cAMP-dependent protein kinase catalytic subunit alpha | 353 | Cricetulus griseus | Mutation(s): 0 Gene Names: PRKACA EC: 2.7.11.11 |  | |
UniProt | |||||
Find proteins for P25321 (Cricetulus griseus) Explore P25321 Go to UniProtKB: P25321 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P25321 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Find similar proteins by: Sequence | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| cAMP-dependent protein kinase inhibitor | B [auth D] | 18 | Cricetulus griseus | Mutation(s): 1 |  |
UniProt | |||||
Find proteins for G3HK48 (Cricetulus griseus) Explore G3HK48 Go to UniProtKB: G3HK48 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | G3HK48 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 9LQ (Subject of Investigation/LOI) Query on 9LQ | C [auth A] | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21 H24 B N3 O4 S QFOWOOVTQLNTIX-UHFFFAOYSA-N |  | ||
| RIP (Subject of Investigation/LOI) Query on RIP | E [auth D] | beta-D-ribopyranose C5 H10 O5 SRBFZHDQGSBBOR-TXICZTDVSA-N |  | ||
| MPD Query on MPD | D [auth A] | (4S)-2-METHYL-2,4-PENTANEDIOL C6 H14 O2 SVTBMSDMJJWYQN-YFKPBYRVSA-N |  | ||
| CL Query on CL | F [auth D] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |  | ||
| Modified Residues 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| SEP Query on SEP | A | L-PEPTIDE LINKING | C3 H8 N O6 P |  | SER |
| TPO Query on TPO | A | L-PEPTIDE LINKING | C4 H10 N O6 P |  | THR |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.04 Å
- R-Value Free: 0.228
- R-Value Work: 0.184
- R-Value Observed: 0.186
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 69.21 | α = 90 |
| b = 72.752 | β = 90 |
| c = 76.925 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| XDS | data reduction |
| XDS | data scaling |
| PHASER | phasing |
| Coot | model building |
Entry History & Funding Information
Deposition Data
- Released Date: 2018-09-05 Deposition Author(s): Mueller, J.M., Heine, A., Klebe, G.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Loewe Corporation | Germany | -- |
Revision History (Full details and data files)
- Version 1.0: 2018-09-05
Type: Initial release - Version 1.1: 2019-05-15
Changes: Data collection, Database references - Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.3: 2024-10-16
Changes: Data collection, Database references, Structure summary
