MolNFT v1 · #191172 · protein
Crystal structure of human STE20-like kinase 1, MST1 in complex with compound xmu-mp-1
8A5J · SERINE/THREONINE-protein kinase 4 37KDA subunit: “Crystal structure of human STE20-like kinase 1, MST1 in complex with compound xmu-mp-1”. X-ray diffraction, 1 ligand (5BS), 3 pockets (best druggability 0.73). MolNFT v1 #191172 on…
- PDB
- 8A5J
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 4 37KDA subunit
- UniProt
- Q13043
- Ligands
- 5BS
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 4 37KDA subunit | protein | 279 | 41% helix, 17% strand | Q13043 |
| B | SERINE/THREONINE-protein kinase 4 37KDA subunit | protein | 249 | 45% helix, 9% strand | Q13043 |
Ligands and binding sites
- 5BS · 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 670 | 0.73 | 0.79 | 61 | 5BS |
| 2 | 568 | 0.68 | 0.77 | 67 | 5BS |
| 3 | 244 | 0.55 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 764 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 8A5J · Crystal structure of Human STE20-like kinase 1, MST1 in complex with compound XMU-MP-1 · the same entry in another collection · chain A against A, TM-score 1.00
- Q13043 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase 4 (Q13043) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 Q13043
- Elsewhere: RCSB PDB 8A5J · PDBe 8A5J · UniProt Q13043
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