MolNFT v1 · #62186 · protein
Crystal structures of the kinase domain of AKT2 in complex with ATP- competitive inhibitors
3E87 · Rac-beta SERINE/THREONINE-protein kinase: “Crystal structures of the kinase domain of AKT2 in complex with ATP- competitive inhibitors”. X-ray diffraction, 1 ligand (G95), 10 pockets (best druggability 0.84). MolNFT v1 #62186 on…
- PDB
- 3E87
- Type
- protein
- Length
- 666 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-beta SERINE/THREONINE-protein kinase; Glycogen synthase kinase-3 beta peptide
- EC
- 2.7.11.1
- UniProt
- P31751, P49841
- Ligands
- G95
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Rac-beta SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 323 | 35% helix, 17% strand | P31751 |
| C, D | Glycogen synthase kinase-3 beta peptide | protein | 10 | 0% helix, 20% strand | P49841 |
Ligands and binding sites
- G95 · N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 816 | 0.84 | 0.86 | 74 | G95 |
| 2 | 516 | 0.81 | 0.88 | 48 | G95 |
| 3 | 401 | 0.61 | 0.77 | 54 | empty |
| 4 | 55 | 0.43 | 0.83 | 12 | empty |
| 5 | 55 | 0.43 | 0.82 | 10 | empty |
Interfaces
4 interfaces between chains.
- A–C · 727 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 722 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 486 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 140 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 3E87 · Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- P31751 · AlphaFold monomer V2.0 prediction for rac-beta SERINE/THREONINE- protein kinase (P31751) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P31751
- Every structure of UniProt P49841
- Elsewhere: RCSB PDB 3E87 · PDBe 3E87 · UniProt P31751 · UniProt P49841
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.