MolNFT v1 · #54112 · protein
Crystal structure of checkpoint kinase 1 (CHK1) in complex with inhibitors
2XEY · SERINE/THREONINE-protein kinase CHK1: “Crystal structure of checkpoint kinase 1 (CHK1) in complex with inhibitors”. X-ray diffraction, 1 ligand (YVQ), 2 pockets (best druggability 0.55). MolNFT v1 #54112 on GenesisL1: 3D structure…
- PDB
- 2XEY
- Type
- protein
- Length
- 252 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
- YVQ
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 252 | 33% helix, 20% strand | O14757 |
Ligands and binding sites
- YVQ · 3-(1H-indol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine · 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 | 174 | 0.55 | 0.80 | 25 | YVQ |
| 2 | 54 | 0.30 | 0.75 | 14 | empty |
Compared structures
- 2XEY · Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- 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
- 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 0.99
- 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 0.99
- 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
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 2XEY · PDBe 2XEY · UniProt O14757
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