Research workbench
Co-crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 3
Analyse Co-crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 3 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7NH4
- Type
- protein
- Length
- 383 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-alpha SERINE/THREONINE-protein kinase
- EC
- 2.7.11.1
- UniProt
- P31749
- Ligands
- UCE
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 383 | 30% helix, 25% strand | P31749 |
Ligands and binding sites
- UCE · ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 853 | 0.79 | 0.82 | 82 | UCE, ACT |
| 2 | 230 | 0.53 | 0.77 | 37 | empty |
| 3 | 140 | 0.47 | 0.78 | 16 | empty |
| 4 | 59 | 0.32 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 7NH4 · Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3 · the same entry in another collection · chain A against A, TM-score 1.00
- P31749 · AlphaFold monomer V2.0 prediction for rac-alpha SERINE/THREONINE- protein kinase (P31749) · a predicted model of the same protein · chain A against A, TM-score 0.71
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 P31749
- Elsewhere: RCSB PDB 7NH4 · PDBe 7NH4 · UniProt P31749
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