MolNFT v1 · #47589 · protein
Synthesis and sar of aminopyrimidines as novel C-jun N-terminal kinase (jnk) inhibitors
2P33 · C-jun N-terminal kinase 3: “Synthesis and sar of aminopyrimidines as novel C-jun N-terminal kinase (jnk) inhibitors”. X-ray diffraction, 1 ligand (J07), 2 pockets (best druggability 0.71). MolNFT v1 #47589 on GenesisL1: 3D…
- PDB
- 2P33
- Type
- protein
- Length
- 332 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- C-jun N-terminal kinase 3
- EC
- 2.7.11.24
- UniProt
- P53779
- Ligands
- J07
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | C-jun N-terminal kinase 3 (EC 2.7.11.24) | protein | 332 | 40% helix, 17% strand | P53779 |
Ligands and binding sites
- J07 · 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 532 | 0.71 | 0.80 | 46 | J07 |
| 2 | 55 | 0.28 | 0.74 | 18 | empty |
Compared structures
- 2P33 · Synthesis and SAR of Aminopyrimidines as Novel c-Jun N-Terminal Kinase (JNK) Inhibitors · 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 0.97
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 2P33 · PDBe 2P33 · UniProt P53779
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