Research workbench
NIK bound to inhibitor G02792917
Analyse NIK bound to inhibitor G02792917 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7SZR
- Type
- protein
- Length
- 649 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.8
- Source
- Mus musculus
- Molecule
- Mitogen-activated protein kinase kinase kinase 14
- EC
- 2.7.11.25
- UniProt
- Q9WUL6
- Ligands
- DYQ, SO4
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · resolution 2.8 · 2 distinct chains · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25) | protein | 321 | 35% helix, 17% strand | Q9WUL6 |
| B | Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25) | protein | 328 | 34% helix, 17% strand | Q9WUL6 |
Ligands and binding sites
- DYQ · 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1181 | 0.81 | 0.82 | 115 | SO4, DYQ |
| 2 | 185 | 0.70 | 0.88 | 32 | DYQ |
| 3 | 164 | 0.51 | 0.78 | 21 | empty |
| 4 | 73 | 0.35 | 0.76 | 19 | empty |
| 5 | 52 | 0.29 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1237 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- Q9WUL6 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 14… · a predicted model of the same protein · chain B 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 Q9WUL6
- Elsewhere: RCSB PDB 7SZR · PDBe 7SZR · UniProt Q9WUL6
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