MolNFT v1 · #173541 · protein
MST4 in complex with compound G-5555
7B36 · SERINE/THREONINE-protein kinase 26: “MST4 in complex with compound G-5555”. X-ray diffraction, 2 ligands (59T, CL), 5 pockets (best druggability 0.73). MolNFT v1 #173541 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7B36
- Type
- protein
- Length
- 535 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 26
- EC
- 2.7.11.1
- UniProt
- Q9P289
- Ligands
- 59T, CL
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 26 (EC 2.7.11.1) | protein | 268 | 43% helix, 17% strand | Q9P289 |
| C | SERINE/THREONINE-protein kinase 26 (EC 2.7.11.1) | protein | 267 | 42% helix, 17% strand | Q9P289 |
Ligands and binding sites
- 59T · 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino) pyrido[2,3-d]pyrimidin-7(8H)-one · ligand · 2 copies · chains A, C
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, C
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 | 511 | 0.73 | 0.81 | 67 | 59T |
| 2 | 460 | 0.68 | 0.79 | 52 | 59T |
| 3 | 403 | 0.61 | 0.77 | 44 | empty |
| 4 | 76 | 0.40 | 0.79 | 20 | empty |
| 5 | 70 | 0.31 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–C · 281 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
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 Q9P289
- Elsewhere: RCSB PDB 7B36 · PDBe 7B36 · UniProt Q9P289
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