MolNFT v1 · #30276 · protein
Co-crystal structure of checkpoint kinase CHK1 with a pyrrolo-pyridine inhibitor
1ZYS · SERINE/THREONINE-protein kinase CHK1: “Co-crystal structure of checkpoint kinase CHK1 with a pyrrolo-pyridine inhibitor”. X-ray diffraction, 2 ligands (199, SO4), 2 pockets (best druggability 0.64). MolNFT v1 #30276 on GenesisL1: 3D…
- PDB
- 1ZYS
- Type
- protein
- Length
- 276 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK1; Pentapeptide fragment
- EC
- 2.7.1.37
- UniProt
- O14757
- Ligands
- 199, SO4
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.1.37) | protein | 271 | 33% helix, 23% strand | O14757 |
| B | Pentapeptide fragment | protein | 5 | 0% helix, 60% strand | — |
Ligands and binding sites
- 199 · N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}nicotinamide · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 218 | 0.64 | 0.83 | 28 | 199 |
| 2 | 134 | 0.41 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 372 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 1ZYS · Co-crystal structure of Checkpoint Kinase Chk1 with a pyrrolo-pyridine inhibitor · 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 0.97
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 1ZYS · PDBe 1ZYS · UniProt O14757
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