Research workbench
Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976
Analyse Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2YCR
- Type
- protein
- Length
- 282 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
- HCW, NO3
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 282 | 41% helix, 17% strand | O96017 |
Ligands and binding sites
- HCW · 1,3-bis{4-[(1E)-N-(4,5-dihydro-1H-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea · ligand · chains A
- NO3 · Nitrate ion · ion · 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 | 216 | 0.61 | 0.81 | 31 | HCW |
| 2 | 77 | 0.33 | 0.75 | 17 | empty |
| 3 | 68 | 0.32 | 0.75 | 13 | empty |
Compared structures
- 2YCR · Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 · 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 2YCR · PDBe 2YCR · UniProt O96017
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