MolNFT v1 · #92302 · protein
Crystal structure of murine nf-kappab inducing kinase (nik) bound to a 6-alkynylindoline (CMP1)
4G3E · Nf-kappa-beta-inducing kinase: “Crystal structure of murine nf-kappab inducing kinase (nik) bound to a 6-alkynylindoline (CMP1)”. X-ray diffraction, 2 ligands (0WC, SO4), 4 pockets (best druggability 0.83). MolNFT v1 #92302 on…
- PDB
- 4G3E
- Type
- protein
- Length
- 639 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nf-kappa-beta-inducing kinase
- EC
- 2.7.11.25
- UniProt
- Q9WUL6
- Ligands
- 0WC, SO4
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nf-kappa-beta-inducing kinase (EC 2.7.11.25) | protein | 314 | 37% helix, 17% strand | Q9WUL6 |
| B | Nf-kappa-beta-inducing kinase (EC 2.7.11.25) | protein | 325 | 35% helix, 17% strand | Q9WUL6 |
Ligands and binding sites
- 0WC · (2R)-4-[1-(2-amino-5-chloropyrimidin-4-yl)-2,3-dihydro-1H-indol-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1104 | 0.83 | 0.84 | 123 | 0WC |
| 2 | 437 | 0.74 | 0.83 | 54 | 0WC |
| 3 | 95 | 0.47 | 0.80 | 21 | empty |
| 4 | 57 | 0.29 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1151 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4G3E · Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to a 6-alkynylindoline… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9WUL6 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 14… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 4G3E · PDBe 4G3E · UniProt Q9WUL6
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.