MolNFT v1 · #96319 · protein
Structure of RSK2 T493M ctd mutant bound to 2-cyano-N-(1-hydroxy-2- methylpropan-2-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl) acrylamide
4JG8 · Ribosomal protein S6 kinase alpha-3: “Structure of RSK2 T493M ctd mutant bound to 2-cyano-N-(1-hydroxy-2…”. X-ray diffraction, 1 ligand (1LE), 3 pockets (best druggability 0.61). MolNFT v1 #96319 on GenesisL1: 3D structure, binding…
- PDB
- 4JG8
- Type
- protein
- Length
- 300 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ribosomal protein S6 kinase alpha-3
- EC
- 2.7.11.1
- UniProt
- P51812
- Ligands
- 1LE
- Pockets
- 3 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ribosomal protein S6 kinase alpha-3 (EC 2.7.11.1) | protein | 300 | 40% helix, 17% strand | P51812 |
Ligands and binding sites
- 1LE · (2S)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(3, 4,5-trimethoxyphenyl)-1H-indazol-5-yl]propanamide · ligand · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 331 | 0.61 | 0.78 | 34 | 1LE |
| 2 | 184 | 0.52 | 0.78 | 25 | empty |
| 3 | 128 | 0.41 | 0.75 | 21 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4JG8 · Structure of RSK2 T493M CTD mutant bound to 2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-(3… · the same entry in another collection · chain A against A, TM-score 1.00
- P51812 · AlphaFold monomer V2.0 prediction for ribosomal protein S6 kinase alpha-3 (P51812) · a predicted model of the same protein · chain A 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 P51812
- Elsewhere: RCSB PDB 4JG8 · PDBe 4JG8 · UniProt P51812
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