MolNFT v1 · #73676 · protein
Crystal structure of human AKT1 with an allosteric inhibitor
3O96 · Rac-alpha SERINE/THREONINE-protein kinase: “Crystal structure of human AKT1 with an allosteric inhibitor”. X-ray diffraction, 1 ligand (IQO), 2 pockets (best druggability 0.82). MolNFT v1 #73676 on GenesisL1: 3D structure, binding…
- PDB
- 3O96
- Type
- protein
- Length
- 367 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
- IQO
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 367 | 30% helix, 23% strand | P31749 |
Ligands and binding sites
- IQO · 1-(1-(4-(7-phenyl-1H-imidazo[4,5-g]quinoxalin-6-yl)benzyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1027 | 0.82 | 0.83 | 94 | IQO |
| 2 | 86 | 0.50 | 0.83 | 14 | empty |
Compared structures
- 3O96 · Crystal Structure of Human AKT1 with an Allosteric Inhibitor · 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 0.72
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 3O96 · PDBe 3O96 · UniProt P31749
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