MolNFT v1 · #108783 · protein
Design and synthesis of highly potent and isoform selective JNK3 inhibitors: sar studies on aminopyrazole derivatives
4WHZ · Mitogen-activated protein kinase 10: “Design and synthesis of highly potent and isoform selective JNK3 inhibitors: sar studies on aminopyrazole…”. X-ray diffraction, 1 ligand (3NL), 3 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 4WHZ
- Type
- protein
- Length
- 342 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
- 3NL
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 342 | 40% helix, 16% strand | P53779 |
Ligands and binding sites
- 3NL · 3-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-{1-[(3S)-pyrrolidin-3-yl]-1H-pyrazol-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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 206 | 0.70 | 0.87 | 35 | 3NL |
| 2 | 445 | 0.63 | 0.77 | 40 | empty |
| 3 | 58 | 0.31 | 0.75 | 15 | empty |
Compared structures
- 4WHZ · Design and Synthesis of Highly Potent and Isoform Selective JNK3 Inhibitors: SAR Studies… · 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 4WHZ · PDBe 4WHZ · UniProt P53779
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