MolNFT v1 · #91971 · protein
Crystal structure of the CHK1
4FT5 · SERINE/THREONINE-protein kinase CHK1: “Crystal structure of the CHK1”. X-ray diffraction, 2 ligands (H2K, SO4), 1 pocket (best druggability 0.58). MolNFT v1 #91971 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4FT5
- Type
- protein
- Length
- 265 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
- H2K, SO4
- Pockets
- 1 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 265 | 32% helix, 21% strand | O14757 |
Ligands and binding sites
- H2K · 1-{5-chloro-2-[(3R)-pyrrolidin-3-yloxy]phenyl}-3-(5-cyanopyrazin-2-yl)urea · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · chains A
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 | 158 | 0.58 | 0.82 | 21 | H2K |
Compared structures
- 4FT5 · Crystal Structure of the CHK1 · 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
- 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 0.95
- 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 0.94
- 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 4FT5 · PDBe 4FT5 · UniProt O14757
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