MolNFT v1 · #53994 · protein
Crystal structure of CHK2 in complex with an inhibitor
2XBJ · SERINE/THREONINE-protein kinase CHK2: “Crystal structure of CHK2 in complex with an inhibitor”. X-ray diffraction, 3 ligands (XBJ, MG, NO3), 3 pockets (best druggability 0.65). MolNFT v1 #53994 on GenesisL1: 3D structure, binding…
- PDB
- 2XBJ
- 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
- XBJ, MG, NO3
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 286 | 44% helix, 18% strand | O96017 |
Ligands and binding sites
- XBJ · 4-fluoro-2-(4-{[(3S,4R)-4-(1-hydroxy-1-methylethyl)pyrrolidin-3-yl]amino}-6,7-dimethoxyquinazolin-2-yl)phenol · ligand · chains A
- MG · Magnesium ion · metal · chains A
- NO3 · Nitrate ion · ion · 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 | 317 | 0.65 | 0.80 | 36 | XBJ, MG, NO3 |
| 2 | 98 | 0.34 | 0.73 | 19 | empty |
| 3 | 95 | 0.33 | 0.73 | 21 | empty |
Compared structures
- 2XBJ · Crystal Structure of Chk2 in complex with an inhibitor · 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 0.86
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 2XBJ · PDBe 2XBJ · UniProt O96017
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