MolNFT v1 · #59388 · protein
Complex of PKA with the bisubstrate protein kinase inhibitor lead compound arc-1034
3BWJ · Camp-dependent protein kinase, alpha-catalytic subunit: “Complex of PKA with the bisubstrate protein kinase inhibitor lead compound arc-1034”. X-ray diffraction, 1 ligand (ARX), 4 pockets (best druggability 0.69). MolNFT v1 #59388…
- PDB
- 3BWJ
- Type
- protein
- Length
- 341 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit
- EC
- 2.7.11.11
- UniProt
- P00517
- Ligands
- ARX
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase, alpha-catalytic subunit (EC 2.7.11.11) | protein | 341 | 38% helix, 15% strand | P00517 |
Ligands and binding sites
- ARX · (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide · ligand · 2 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 338 | 0.69 | 0.83 | 40 | ARX |
| 2 | 230 | 0.57 | 0.79 | 28 | empty |
| 3 | 105 | 0.44 | 0.78 | 18 | empty |
| 4 | 83 | 0.34 | 0.74 | 17 | empty |
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 3BWJ · Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 · the same entry in another collection · chain A against A, TM-score 1.00
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 P00517
- Elsewhere: RCSB PDB 3BWJ · PDBe 3BWJ · UniProt P00517
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