MolNFT v1 · #55180 · protein
Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1531
2YCF · SERINE/THREONINE-protein kinase CHK2: “Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1531”. X-ray diffraction, 3 ligands (YCF, MG, NO3), 3 pockets (best druggability 0.68). MolNFT v1 #55180 on GenesisL1: 3D…
- PDB
- 2YCF
- Type
- protein
- Length
- 286 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
- YCF, MG, NO3
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 286 | 40% helix, 17% strand | O96017 |
Ligands and binding sites
- YCF · (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide · ligand · chains A
- MG · Magnesium ion · metal · 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 | 266 | 0.68 | 0.83 | 38 | YCF |
| 2 | 88 | 0.33 | 0.73 | 20 | empty |
| 3 | 60 | 0.28 | 0.74 | 14 | empty |
Compared structures
- 2YCF · Crystal Structure of Checkpoint Kinase 2 in complex with Inhibitor PV1531 · 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 2YCF · PDBe 2YCF · UniProt O96017
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