MolNFT v1 · #66987 · protein
Structure and activation mechanism of the CHK2 DNA-damage checkpoint kinase
3I6W · SERINE/THREONINE-protein kinase CHK2: “Structure and activation mechanism of the CHK2 DNA-damage checkpoint kinase”. X-ray diffraction, 20 pockets (best druggability 0.74). MolNFT v1 #66987 on GenesisL1: 3D structure, binding sites…
- PDB
- 3I6W
- Type
- protein
- Length
- 3,002 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase CHK2
- EC
- 2.7.11.1
- UniProt
- O96017
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 28% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 369 | 28% helix, 23% strand | O96017 |
| B, D, F, H | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 382 | 28% helix, 24% strand | O96017 |
| C, E | SERINE/THREONINE-protein kinase CHK2 (EC 2.7.11.1) | protein | 368 | 28% helix, 23% strand | O96017 |
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1037 | 0.74 | 0.77 | 79 | empty |
| 2 | 1044 | 0.73 | 0.76 | 78 | empty |
| 3 | 416 | 0.73 | 0.84 | 44 | empty |
| 4 | 1071 | 0.71 | 0.75 | 69 | empty |
| 5 | 759 | 0.69 | 0.76 | 47 | empty |
Interfaces
15 interfaces between chains.
- E–F · 1938 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1749 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1739 Ų buried · 12 hydrogen bonds · protein-protein
- G–H · 1735 Ų buried · 9 hydrogen bonds · protein-protein
- A–E · 713 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3I6W · Structure and Activation Mechanism of the CHK2 DNA-Damage Checkpoint Kinase · the same entry in another collection · chain H against H, TM-score 1.00
- O96017 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase CHK2 (O96017) · a predicted model of the same protein · chain C against A, TM-score 0.69
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 O96017
- Elsewhere: RCSB PDB 3I6W · PDBe 3I6W · UniProt O96017
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