MolNFT v1 · #52676 · protein
Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel CHK2 inhibitor PV1019
2W7X · SERINE/THREONINE-protein kinase CHK2: “Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel CHK2 inhibitor PV1019”. X-ray diffraction, 3 ligands (D1A, MG, NO3), 3 pockets (best druggability 0.64).…
- PDB
- 2W7X
- Type
- protein
- Length
- 285 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
- D1A, MG, NO3
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 285 | 41% helix, 18% strand | O96017 |
Ligands and binding sites
- D1A · N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
- NO3 · Nitrate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 289 | 0.64 | 0.81 | 40 | D1A |
| 2 | 89 | 0.34 | 0.74 | 20 | empty |
| 3 | 78 | 0.33 | 0.74 | 19 | empty |
Compared structures
- 2W7X · Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel… · 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 0.85
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 2W7X · PDBe 2W7X · UniProt O96017
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.