MolNFT v1 · #105229 · protein
CHK1 kinase domain in complex with diazacarbazole compound 14
4QYG · SERINE/THREONINE-protein kinase CHK1: “CHK1 kinase domain in complex with diazacarbazole compound 14”. X-ray diffraction, 1 ligand (3DW), 2 pockets (best druggability 0.68). MolNFT v1 #105229 on GenesisL1: 3D structure, binding…
- PDB
- 4QYG
- Type
- protein
- Length
- 528 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
- 3DW
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 264 | 33% helix, 22% strand | O14757 |
Ligands and binding sites
- 3DW · 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid · 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 | 218 | 0.68 | 0.85 | 33 | 3DW |
| 2 | 205 | 0.66 | 0.85 | 26 | 3DW |
Interfaces
1 interface between chains.
- A–B · 12 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4QYG · CHK1 kinase domain in complex with diazacarbazole compound 14 · the same entry in another collection · chain A against A, TM-score 1.00
- 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 0.97
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 4QYG · PDBe 4QYG · UniProt O14757
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.