MolNFT v1 · #108374 · protein
JNK2/3 in complex with 3-(4-{[(4-FLUOROPHENYL)CARBAMOYL]AMINO}-1H- pyrazol-1-yl)-N-(2-methylpyridin-4-YL)BENZAMIDE
4W4X · C-jun NH2-terminal kinase 3: “JNK2/3 in complex with 3-(4-{[(4-FLUOROPHENYL)CARBAMOYL]AMINO}-1H…”. X-ray diffraction, 1 ligand (3HN), 3 pockets (best druggability 0.78). MolNFT v1 #108374 on GenesisL1: 3D structure, binding sites…
- PDB
- 4W4X
- Type
- protein
- Length
- 342 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- C-jun NH2-terminal kinase 3
- EC
- 2.7.11.24
- UniProt
- P53779
- Ligands
- 3HN
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | C-jun NH2-terminal kinase 3 (EC 2.7.11.24) | protein | 342 | 39% helix, 14% strand | P53779 |
Ligands and binding sites
- 3HN · 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide · 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 | 708 | 0.78 | 0.83 | 73 | 3HN |
| 2 | 72 | 0.36 | 0.76 | 14 | empty |
| 3 | 61 | 0.34 | 0.77 | 16 | empty |
Compared structures
- 4W4X · JNK2/3 in complex with 3-(4-{[(4-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methy… · 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 0.95
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 4W4X · PDBe 4W4X · UniProt P53779
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