MolNFT v1 · #129639 · protein
Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor
5OQ7 · SERINE/THREONINE-protein kinase CHK1: “Structure of CHK1 8-pt. mutant complex with arylbenzamide LRRK2 inhibitor”. X-ray diffraction, 1 ligand (A0Q), 2 pockets (best druggability 0.66). MolNFT v1 #129639 on GenesisL1: 3D structure…
- PDB
- 5OQ7
- Type
- protein
- Length
- 515 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK1
- EC
- 2.7.11.1
- UniProt
- O14757
- Ligands
- A0Q
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 259 | 36% helix, 22% strand | O14757 |
| B | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 256 | 34% helix, 22% strand | O14757 |
Ligands and binding sites
- A0Q · 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 216 | 0.66 | 0.84 | 30 | A0Q |
| 2 | 210 | 0.66 | 0.84 | 27 | A0Q |
Interfaces
1 interface between chains.
- A–B · 262 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2C3K · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain B against A, TM-score 0.98
- O14757 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase CHK1 (O14757) · a predicted model of the same protein · chain B against A, TM-score 0.98
- 2C3J · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain B against A, TM-score 0.97
- 2C3L · Identification of a buried pocket for potent and selective inhibition of CHK1: prediction… · a predicted model of the same protein · chain B against A, TM-score 0.97
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 O14757
- Elsewhere: RCSB PDB 5OQ7 · PDBe 5OQ7 · UniProt O14757
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