MolNFT v1 · #124357 · protein
Crystal structure of allosteric inhibitor, arq 092, in complex with autoinhibited form of AKT1
5KCV · Rac-alpha SERINE/THREONINE-protein kinase: “Crystal structure of allosteric inhibitor, arq 092, in complex with autoinhibited form of AKT1”. X-ray diffraction, 1 ligand (6S1), 3 pockets (best druggability 0.76). MolNFT v1 #124357 on…
- PDB
- 5KCV
- Type
- protein
- Length
- 353 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
- 6S1
- Pockets
- 3 · best druggability 0.76
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 (EC 2.7.11.1) | protein | 353 | 29% helix, 25% strand | P31749 |
Ligands and binding sites
- 6S1 · 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4, 5-b]pyridin-2-yl]pyridin-2-amine · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 707 | 0.76 | 0.81 | 73 | 6S1 |
| 2 | 98 | 0.43 | 0.78 | 18 | empty |
| 3 | 100 | 0.35 | 0.74 | 22 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5KCV · Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of… · 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 0.76
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 5KCV · PDBe 5KCV · UniProt P31749
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