MolNFT v1 · #62644 · protein
JNK1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.
3ELJ · Mitogen-activated protein kinase 8: “JNK1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor.”. X-ray diffraction, 1 ligand (GS7), 3 pockets (best druggability 0.72). MolNFT v1 #62644 on GenesisL1: 3D structure, binding sites…
- PDB
- 3ELJ
- Type
- protein
- Length
- 347 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 8
- EC
- 2.7.11.24
- UniProt
- P45983
- Ligands
- GS7
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 8 (EC 2.7.11.24) | protein | 347 | 41% helix, 17% strand | P45983 |
Ligands and binding sites
- GS7 · 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}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 | 500 | 0.72 | 0.81 | 55 | GS7 |
| 2 | 74 | 0.36 | 0.76 | 17 | empty |
| 3 | 61 | 0.30 | 0.74 | 12 | empty |
Compared structures
- 3ELJ · Jnk1 complexed with a bis-anilino-pyrrolopyrimidine inhibitor. · the same entry in another collection · chain A against A, TM-score 1.00
- P45983 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 8 (P45983) · 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 P45983
- Elsewhere: RCSB PDB 3ELJ · PDBe 3ELJ · UniProt P45983
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.