MolNFT v1 · #77936 · protein
Design and synthesis of brain penetrant selective jnk inhibitors with improved pharmacokinetic properties for the prevention of neurodegeneration
3RTP · Mitogen-activated protein kinase 10: “Design and synthesis of brain penetrant selective jnk inhibitors with improved pharmacokinetic properties for…”. X-ray diffraction, 1 ligand (34I), 3 pockets (best druggability 0.60). MolNFT v1…
- PDB
- 3RTP
- Type
- protein
- Length
- 331 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
- 34I
- Pockets
- 3 · best druggability 0.60
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 | 331 | 41% helix, 16% strand | P53779 |
Ligands and binding sites
- 34I · N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 278 | 0.60 | 0.79 | 34 | 34I |
| 2 | 134 | 0.50 | 0.79 | 13 | empty |
| 3 | 52 | 0.30 | 0.76 | 15 | empty |
Compared structures
- 3RTP · Design and synthesis of brain penetrant selective JNK inhibitors with improved… · 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 3RTP · PDBe 3RTP · UniProt P53779
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