MolNFT v1 · #40828 · protein
Crystal structure of human STE20-like kinase bound to 5- amino-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide
2J51 · STE20-like SERINE/THREONINE-protein kinase: “Crystal structure of human STE20-like kinase bound to 5- amino-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6…”. X-ray diffraction, 2 ligands (DKI, SCN), 3 pockets (best druggability 0.58).…
- PDB
- 2J51
- Type
- protein
- Length
- 288 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- STE20-like SERINE/THREONINE-protein kinase
- EC
- 2.7.11.1
- UniProt
- Q9H2G2
- Ligands
- DKI, SCN
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | STE20-like SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 288 | 40% helix, 19% strand | Q9H2G2 |
Ligands and binding sites
- DKI · 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide · ligand · chains A
- SCN · Thiocyanate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 274 | 0.58 | 0.78 | 31 | DKI |
| 2 | 108 | 0.38 | 0.75 | 21 | empty |
| 3 | 56 | 0.34 | 0.78 | 14 | EDO |
Compared structures
- 2J51 · Crystal structure of Human STE20-like kinase bound to… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9H2G2 · AlphaFold monomer V2.0 prediction for STE20-like SERINE/THREONINE- protein kinase (Q9H2G2) · a predicted model of the same protein · chain A against A, TM-score 0.89
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 Q9H2G2
- Elsewhere: RCSB PDB 2J51 · PDBe 2J51 · UniProt Q9H2G2
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