MolNFT v1 · #151235 · protein
Crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 30B
6HHI · Rac-alpha SERINE/THREONINE-protein kinase: “Crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 30B”. X-ray diffraction, 1 ligand (G4N), 3 pockets (best druggability 0.80). MolNFT v1 #151235 on GenesisL1: 3D…
- PDB
- 6HHI
- Type
- protein
- Length
- 389 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Rac-alpha SERINE/THREONINE-protein kinase
- UniProt
- P31749
- Ligands
- G4N
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase | protein | 389 | 29% helix, 25% strand | P31749 |
Ligands and binding sites
- G4N · ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide · 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 | 939 | 0.80 | 0.82 | 87 | G4N |
| 2 | 241 | 0.56 | 0.78 | 28 | empty |
| 3 | 96 | 0.46 | 0.80 | 19 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 6HHI · Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 30b · 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 0.70
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 6HHI · PDBe 6HHI · UniProt P31749
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