MolNFT v1 · #35388 · protein
Structure of H-CHK1 complexed with A780125
2E9U · SERINE/THREONINE-protein kinase CHK1: “Structure of H-CHK1 complexed with A780125”. X-ray diffraction, 1 ligand (A25), 2 pockets (best druggability 0.64). MolNFT v1 #35388 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2E9U
- Type
- protein
- Length
- 269 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK1
- EC
- 2.7.11.1
- UniProt
- O14757
- Ligands
- A25
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 269 | 31% helix, 22% strand | O14757 |
Ligands and binding sites
- A25 · 18-chloro-11,12,13,14-tetrahydro-1H,10H-8,4-(azeno)-9,15,1,3,6-benzodioxatriazacycloheptadecin-2-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 184 | 0.64 | 0.84 | 26 | A25 |
| 2 | 139 | 0.43 | 0.76 | 19 | empty |
Compared structures
- 2E9U · Structure of h-CHK1 complexed with A780125 · the same entry in another collection · chain A against A, TM-score 1.00
- 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 0.97
- 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 0.96
- 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 0.96
- 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 0.94
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 2E9U · PDBe 2E9U · UniProt O14757
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