MolNFT v1 · #80330 · protein
Crystal structure of JNK3 complexed with cc-930, an orally active anti-fibrotic jnk inhibitor
3TTI · Mitogen-activated protein kinase 10: “Crystal structure of JNK3 complexed with cc-930, an orally active anti-fibrotic jnk inhibitor”. X-ray diffraction, 1 ligand (KBI), 2 pockets (best druggability 0.72). MolNFT v1 #80330 on…
- PDB
- 3TTI
- Type
- protein
- Length
- 341 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
- KBI
- Pockets
- 2 · 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 10 (EC 2.7.11.24) | protein | 341 | 41% helix, 17% strand | P53779 |
Ligands and binding sites
- KBI · trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol · ligand · chains A
- GOL · Glycerol · additive · 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 | 558 | 0.72 | 0.81 | 57 | KBI |
| 2 | 56 | 0.31 | 0.75 | 14 | empty |
Compared structures
- 3TTI · Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK… · 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 3TTI · PDBe 3TTI · UniProt P53779
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