Research workbench
Human JNK1ALPHA kinase with 4-phenyl-7-azaindole IKK2 inhibitor.
Analyse Human JNK1ALPHA kinase with 4-phenyl-7-azaindole IKK2 inhibitor. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AWI
- Type
- protein
- Length
- 352 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
- AQ2, SO4
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 8 (EC 2.7.11.24) | protein | 352 | 40% helix, 16% strand | P45983 |
Ligands and binding sites
- AQ2 · N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide · ligand · chains A
- SO4 · Sulfate ion · ion · 2 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 | 623 | 0.73 | 0.80 | 57 | AQ2 |
| 2 | 69 | 0.35 | 0.76 | 15 | empty |
Compared structures
- 4AWI · Human Jnk1alpha kinase with 4-phenyl-7-azaindole IKK2 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 0.96
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 P45983
- Elsewhere: RCSB PDB 4AWI · PDBe 4AWI · UniProt P45983
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