MolNFT v1 · #184476 · protein
Crystal structure of JNK3 in complex with light-activated covalent inhibitor mr-II-249 with both non-covalent and covalent binding modes (compound 4)
7ORE · Mitogen-activated protein kinase 10: “Crystal structure of JNK3 in complex with light-activated covalent inhibitor mr-II-249 with both non-covalent…”. X-ray diffraction, 1 ligand (0EI), 2 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 7ORE
- Type
- protein
- Length
- 352 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
- 0EI
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 352 | 38% helix, 16% strand | P53779 |
Ligands and binding sites
- 0EI · 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide · ligand · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 9 copies · 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 | 756 | 0.76 | 0.80 | 83 | 0EI, EDO |
| 2 | 63 | 0.36 | 0.78 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7ORE · Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249… · the same entry in another collection · chain A against A, TM-score 1.00
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 7ORE · PDBe 7ORE · UniProt P53779
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.