MolNFT v1 · #16335 · protein
The complex structure of checkpoint kinase CHK1/SB218078
1NVS · SERINE/THREONINE-protein kinase CHK1: “The complex structure of checkpoint kinase CHK1/SB218078”. X-ray diffraction, 2 ligands (UCM, SO4), 1 pocket (best druggability 0.60). MolNFT v1 #16335 on GenesisL1: 3D structure, binding sites…
- PDB
- 1NVS
- Type
- protein
- Length
- 269 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK1; Peptide asvsa
- EC
- 2.7.1.-
- UniProt
- O14757
- Ligands
- UCM, SO4
- Pockets
- 1 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase CHK1 (EC 2.7.1.-) | protein | 264 | 32% helix, 23% strand | O14757 |
| B | Peptide asvsa | protein | 5 | 0% helix, 60% strand | — |
Ligands and binding sites
- UCM · Rel-(9R,12S)-9,10,11,12-tetrahydro-9,12-epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-1,3(2H)-dione · 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
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 | 211 | 0.60 | 0.81 | 25 | UCM |
Interfaces
1 interface between chains.
- A–B · 357 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 1NVS · The Complex Structure Of Checkpoint Kinase Chk1/SB218078 · 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 1NVS · PDBe 1NVS · UniProt O14757
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