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
6I2A
Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil
- PDB DOI: https://doi.org/10.2210/pdb6I2A/pdb
- Entry: 6I2A supersedes: 6EMB
- Classification: TRANSFERASE
- Organism(s): Cricetulus griseus
- Expression System: Escherichia coli 'BL21-Gold(DE3)pLysS AG
- Mutation(s): No
- Deposited: 2018-11-01 Released: 2019-05-15
- Funding Organization(s): Other government
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.75 Å
- R-Value Free: 0.207
- R-Value Work: 0.174
- R-Value Observed: 0.175
This is version 1.2 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 |
| UPF0418 protein FAM164A | B [auth D] | 18 | Cricetulus griseus | Mutation(s): 0 |  |
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 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| M77 (Subject of Investigation/LOI) Query on M77 | C [auth A] | 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14 H17 N3 O2 S NGOGFTYYXHNFQH-UHFFFAOYSA-N |  | ||
| RIP (Subject of Investigation/LOI) Query on RIP | D | beta-D-ribopyranose C5 H10 O5 SRBFZHDQGSBBOR-TXICZTDVSA-N |  | ||
| 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: 1.75 Å
- R-Value Free: 0.207
- R-Value Work: 0.174
- R-Value Observed: 0.175
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 58.959 | α = 90 |
| b = 73.886 | β = 90 |
| c = 108.204 | 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: 2019-05-15 Deposition Author(s): Mueller, J.M., Heine, A., Klebe, G.
- This entry supersedes: 6EMB
| Funding Organization | Location | Grant Number |
|---|---|---|
| Other government | Germany | -- |
Revision History (Full details and data files)
- Version 1.0: 2019-05-15
Type: Initial release - Version 1.1: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary - Version 1.2: 2024-10-23
Changes: Data collection, Database references, Structure summary
