MolNFT v1 · #54354 · protein
Co-crystal structure of a small molecule inhibitor bound to the kinase domain of CHK2
2XM8 · SERINE/THREONINE-protein kinase CHK2: “Co-crystal structure of a small molecule inhibitor bound to the kinase domain of CHK2”. X-ray diffraction, 1 ligand (B4W), 3 pockets (best druggability 0.65). MolNFT v1 #54354 on GenesisL1: 3D…
- PDB
- 2XM8
- Type
- protein
- Length
- 265 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK2
- EC
- 2.7.11.1
- UniProt
- O96017
- Ligands
- B4W
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 265 | 37% helix, 15% strand | O96017 |
Ligands and binding sites
- B4W · 2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.65 | 0.80 | 37 | B4W |
| 2 | 66 | 0.55 | 0.87 | 19 | empty |
| 3 | 60 | 0.28 | 0.73 | 17 | empty |
Compared structures
- 2XM8 · Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2 · the same entry in another collection · chain A against A, TM-score 1.00
- O96017 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase CHK2 (O96017) · a predicted model of the same protein · chain A against A, TM-score 0.88
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 O96017
- Elsewhere: RCSB PDB 2XM8 · PDBe 2XM8 · UniProt O96017
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