MolNFT v1 · #105228 · protein
CHK1 kinase domain in complex with aminopyrazine compound 13
4QYF · SERINE/THREONINE-protein kinase CHK1: “CHK1 kinase domain in complex with aminopyrazine compound 13”. X-ray diffraction, 1 ligand (3DV), 1 pocket (best druggability 0.63). MolNFT v1 #105228 on GenesisL1: 3D structure, binding sites…
- PDB
- 4QYF
- Type
- protein
- Length
- 269 residues
- Chains
- 1
- 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
- 3DV
- Pockets
- 1 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.11.1) | protein | 269 | 32% helix, 22% strand | O14757 |
Ligands and binding sites
- 3DV · 4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 302 | 0.63 | 0.80 | 35 | 3DV |
Compared structures
- 4QYF · CHK1 kinase domain in complex with aminopyrazine compound 13 · 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 A against A, TM-score 0.95
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 4QYF · PDBe 4QYF · UniProt O14757
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