MolNFT v1 · #85354 · protein
Crystal structure of human CHK2 in complex with benzimidazole carboxamide inhibitor
4A9U · SERINE/THREONINE-protein kinase CHK2: “Crystal structure of human CHK2 in complex with benzimidazole carboxamide inhibitor”. X-ray diffraction, 3 ligands (A9U, NO3, CL), 3 pockets (best druggability 0.55). MolNFT v1 #85354 on…
- PDB
- 4A9U
- Type
- protein
- Length
- 287 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
- A9U, NO3, CL
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 287 | 43% helix, 17% strand | O96017 |
Ligands and binding sites
- A9U · 2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide · ligand · chains A
- NO3 · Nitrate ion · ion · chains A
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 9 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 | 185 | 0.55 | 0.79 | 34 | A9U |
| 2 | 92 | 0.32 | 0.73 | 22 | empty |
| 3 | 70 | 0.29 | 0.73 | 19 | empty |
Compared structures
- 4A9U · Crystal structure of human CHK2 in complex with benzimidazole carboxamide 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 0.85
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 4A9U · PDBe 4A9U · UniProt O96017
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