MolNFT v1 · #182931 · protein
P70 S6K1 in complex with MSC2363318A-1
7N93 · Ribosomal protein S6 kinase beta-1: “P70 S6K1 in complex with MSC2363318A-1”. X-ray diffraction, 1 ligand (1SK), 7 pockets (best druggability 0.78). MolNFT v1 #182931 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7N93
- Type
- protein
- Length
- 621 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ribosomal protein S6 kinase beta-1
- EC
- 2.7.11.1
- UniProt
- P23443
- Ligands
- 1SK
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ribosomal protein S6 kinase beta-1 (EC 2.7.11.1) | protein | 312 | 37% helix, 16% strand | P23443 |
| B | Ribosomal protein S6 kinase beta-1 (EC 2.7.11.1) | protein | 309 | 35% helix, 16% strand | P23443 |
Ligands and binding sites
- 1SK · 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 530 | 0.78 | 0.84 | 64 | 1SK |
| 2 | 573 | 0.74 | 0.81 | 56 | 1SK |
| 3 | 610 | 0.67 | 0.77 | 65 | empty |
| 4 | 85 | 0.39 | 0.78 | 18 | empty |
| 5 | 82 | 0.33 | 0.74 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 578 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified, 1 disulfide (phosphorylation, disulfide).
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 P23443
- Elsewhere: RCSB PDB 7N93 · PDBe 7N93 · UniProt P23443
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