Research workbench
Structure of pkb-beta (AKT2) complexed with 4-(4-chloro- phenyl)-4-(4-(1H-pyrazol-4-yl)-phenyl)-piperidine
Analyse Structure of pkb-beta (AKT2) complexed with 4-(4-chloro… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2UW9
- Type
- protein
- Length
- 327 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-beta SERINE/THREONINE-protein kinase; Glycogen synthase kinase-3 beta
- EC
- 2.7.11.1, 2.7.11.26
- UniProt
- P31751, P49841
- Ligands
- GVP
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-beta SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 317 | 36% helix, 18% strand | P31751 |
| C | Glycogen synthase kinase-3 beta (EC 2.7.11.26) | protein | 10 | 0% helix, 20% strand | P49841 |
Ligands and binding sites
- GVP · 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 470 | 0.82 | 0.89 | 51 | GVP |
| 2 | 62 | 0.40 | 0.80 | 17 | empty |
| 3 | 82 | 0.37 | 0.76 | 15 | empty |
| 4 | 98 | 0.35 | 0.74 | 14 | empty |
| 5 | 73 | 0.34 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–C · 698 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 2UW9 · STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-chloro-phenyl)-4-(4-(1H-pyrazol-4-yl)-phe… · 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 0.98
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 2UW9 · PDBe 2UW9 · UniProt P31751 · UniProt P49841
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