Research workbench
Novel 4-anilinopyrimidines as potent JNK1 inhibitors
Analyse Novel 4-anilinopyrimidines as potent JNK1 inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2NO3
- Type
- protein
- Length
- 734 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 8; C-jun-amino-terminal kinase-interacting protein 1
- EC
- 2.7.11.24
- UniProt
- P45983
- Ligands
- 859, SO4
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 8 (EC 2.7.11.24) | protein | 357 | 38% helix, 14% strand | P45983 |
| F, G | C-jun-amino-terminal kinase-interacting protein 1 | protein | 10 | 0% helix, 0% strand | — |
| B | Mitogen-activated protein kinase 8 (EC 2.7.11.24) | protein | 357 | 34% helix, 13% strand | P45983 |
Ligands and binding sites
- 859 · 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 739 | 0.79 | 0.83 | 59 | SO4 |
| 2 | 650 | 0.74 | 0.81 | 68 | SO4, 859 |
| 3 | 332 | 0.62 | 0.79 | 41 | 859 |
Interfaces
3 interfaces between chains.
- B–G · 661 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 639 Ų buried · 6 hydrogen bonds · protein-protein
- A–F · 596 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
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 P45983
- Elsewhere: RCSB PDB 2NO3 · PDBe 2NO3 · UniProt P45983
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