MolNFT v1 · #76432 · protein
Spirocyclic sulfonamides as AKT inhibitors
3QKM · Rac-alpha SERINE/THREONINE-protein kinase: “Spirocyclic sulfonamides as AKT inhibitors”. X-ray diffraction, 1 ligand (SM9), 4 pockets (best druggability 0.74). MolNFT v1 #76432 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3QKM
- Type
- protein
- Length
- 330 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
- SM9
- Pockets
- 4 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 330 | 35% helix, 16% strand | P31749 |
Ligands and binding sites
- SM9 · N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 554 | 0.74 | 0.82 | 48 | SM9 |
| 2 | 118 | 0.42 | 0.76 | 31 | empty |
| 3 | 110 | 0.40 | 0.76 | 18 | empty |
| 4 | 52 | 0.28 | 0.75 | 17 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
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 3QKM · PDBe 3QKM · UniProt P31749
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