Download MendeleyCrystal structures of ULK1 in complex with KCGS compounds
Battista, T., Semrau, M.S., Lolli, G., Storici, P.To be published.
8P5L
Kinase domain of mutant human ULK1 in complex with compound MRT67307
- PDB DOI: https://doi.org/10.2210/pdb8P5L/pdb
- Classification: TRANSFERASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Deposited: 2023-05-24 Released: 2024-06-05
- Funding Organization(s): Other government
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.84 ?
- R-Value Free: 0.211
- R-Value Work: 0.176
Starting Model: experimental
View more details
This is version 1.1 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Serine/threonine-protein kinase ULK1 | 284 | Homo sapiens | Mutation(s): 2 Gene Names: ULK1, KIAA0722 EC: 2.7.11.1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for O75385 (Homo sapiens) Explore O75385 Go to UniProtKB: O75385 | |||||
PHAROS: O75385 GTEx: ENSG00000177169 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | O75385 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 1FV (Subject of Investigation/LOI) Query on 1FV | C [auth A], F [auth B] | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide C26 H36 N6 O2 UKBGBACORPRCGG-UHFFFAOYSA-N |  | ||
| MG Query on MG | D [auth A], E [auth A], G [auth B], H [auth B] | MAGNESIUM ION Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N |  | ||
| Modified Residues 1 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Type | Formula | 2D Diagram | Parent |
| TPO Query on TPO | A, B | L-PEPTIDE LINKING | C4 H10 N O6 P |  | THR |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.84 ?
- R-Value Free: 0.211
- R-Value Work: 0.176
- Space Group: H 3 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 152.6 | ¦Á = 90 |
| b = 152.6 | ¦Â = 90 |
| c = 206.14 | ¦Ă = 120 |
| Software Name | Purpose |
|---|---|
| REFMAC | refinement |
| XDS | data reduction |
| pointless | data scaling |
| MOLREP | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-06-05 Deposition Author(s): Battista, T., Semrau, M.S., Heroux, A., Lolli, G., Storici, P.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Other government | -- |
Revision History (Full details and data files)
- Version 1.0: 2024-06-05
Type: Initial release - Version 1.1: 2024-11-20
Changes: Structure summary
