GL1X · GenesisL1 explorer

Research workbench

CHK1 kinase domain in complex with diazacarbazole gne-783

Analyse CHK1 kinase domain in complex with diazacarbazole gne-783 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
4QYH
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
3DX
Pockets
2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 22% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BSERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1)protein26432% helix, 22% strandO14757

Ligands and binding sites

  • 3DX · 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12600.680.84343DX
22700.640.81333DX

Interfaces

1 interface between chains.

  • A–B · 11 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

  • 4QYH · CHK1 kinase domain in complex with diazacarbazole GNE-783 · 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

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.