Research workbench
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification
Analyse Identification of a buried pocket for potent and selective inhibition of Chk1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2C3J
- Type
- protein
- Length
- 257 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.1
- Source
- HOMO SAPIENS
- Molecule
- SERINE/THREONINE-protein kinase CHK1
- EC
- 2.7.1.37
- UniProt
- O14757
- Ligands
- DBQ, SO3
- Pockets
- 1 · best druggability 0.59
Structure
x-ray diffraction · resolution 2.1 · 1 distinct chain · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.1.37) | protein | 257 | 35% helix, 20% strand | O14757 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.59 | 0.83 | 26 | DBQ |
Compared structures
- 2C3J · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 1.00
- O14757 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase CHK1 (O14757) · a predicted model of the same protein · chain A against A, TM-score 0.99
- 2C3K · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 0.99
- 2C3L · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O14757
- Elsewhere: RCSB PDB 2C3J · PDBe 2C3J · UniProt O14757
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