Research workbench
C-jun N-terminal kinase 3 with 3,5-disubstituted quinoline inhibitor
Analyse C-jun N-terminal kinase 3 with 3,5-disubstituted quinoline inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2R9S
- Type
- protein
- Length
- 656 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 10
- EC
- 2.7.11.24
- UniProt
- P53779
- Ligands
- 255, UNX
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 328 | 42% helix, 16% strand | P53779 |
Ligands and binding sites
- 255 · N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide · ligand · 2 copies · chains A, B
- UNX · Unknown atom or ion · ion · 27 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- TFA · trifluoroacetic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1136 | 0.73 | 0.77 | 113 | 255, TFA |
| 2 | 193 | 0.66 | 0.85 | 31 | 255, TFA |
| 3 | 86 | 0.41 | 0.78 | 19 | empty |
| 4 | 78 | 0.40 | 0.78 | 19 | empty |
| 5 | 60 | 0.35 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 523 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (nonstandard).
Compared structures
- 2R9S · c-Jun N-terminal Kinase 3 with 3,5-Disubstituted Quinoline inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P53779 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 10 (P53779) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P53779
- Elsewhere: RCSB PDB 2R9S · PDBe 2R9S · UniProt P53779
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.