MolNFT v1 · #74481 · protein
Highly selective C-jun N-terminal kinase (jnk) 2 and 3 inhibitors with in vitro cns-like pharmacokinetic properties
3OY1 · Mitogen-activated protein kinase 10: “Highly selective C-jun N-terminal kinase (jnk) 2 and 3 inhibitors with in vitro cns-like pharmacokinetic…”. X-ray diffraction, 1 ligand (589), 4 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 3OY1
- Type
- protein
- Length
- 329 residues
- Chains
- 1
- 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
- 589
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 329 | 41% helix, 16% strand | P53779 |
Ligands and binding sites
- 589 · 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 368 | 0.66 | 0.80 | 42 | 589 |
| 2 | 75 | 0.46 | 0.82 | 16 | empty |
| 3 | 96 | 0.36 | 0.74 | 16 | empty |
| 4 | 50 | 0.26 | 0.73 | 14 | empty |
Compared structures
- 3OY1 · Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like… · 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 0.98
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 3OY1 · PDBe 3OY1 · UniProt P53779
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