MolNFT v1 · #163671 · protein
Crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 15C
6S9X · Rac-alpha SERINE/THREONINE-protein kinase: “Crystal structure of AKT1 in complex with covalent-allosteric AKT inhibitor 15C”. X-ray diffraction, 1 ligand (L1W), 5 pockets (best druggability 0.80). MolNFT v1 #163671 on GenesisL1: 3D…
- PDB
- 6S9X
- Type
- protein
- Length
- 382 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
- L1W
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Rac-alpha SERINE/THREONINE-protein kinase (EC 2.7.11.1) | protein | 382 | 31% helix, 24% strand | P31749 |
Ligands and binding sites
- L1W · ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 878 | 0.80 | 0.82 | 80 | L1W |
| 2 | 297 | 0.55 | 0.76 | 36 | empty |
| 3 | 135 | 0.49 | 0.79 | 19 | empty |
| 4 | 64 | 0.35 | 0.77 | 17 | empty |
| 5 | 61 | 0.33 | 0.75 | 13 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 6S9X · Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c · 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 6S9X · PDBe 6S9X · UniProt P31749
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