MolNFT v1 · #46931 · protein
Crystal structure of protein kinase a in complex with pyridine-pyrazolopyridine based inhibitors
2OJF · Camp-dependent protein kinase, alpha-catalytic subunit: “Crystal structure of protein kinase a in complex with pyridine-pyrazolopyridine based inhibitors”. X-ray diffraction, 1 ligand (4PY), 6 pockets (best druggability 0.80).…
- PDB
- 2OJF
- Type
- protein
- Length
- 356 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit; Inhibitory peptide
- EC
- 2.7.11.11
- UniProt
- P00517
- Ligands
- 4PY
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| E | Camp-dependent protein kinase, alpha-catalytic subunit (EC 2.7.11.11) | protein | 336 | 36% helix, 16% strand | P00517 |
| I | Inhibitory peptide | protein | 20 | 30% helix, 5% strand | — |
Ligands and binding sites
- 4PY · (2S)-1-(6H-indol-3-yl)-3-{[5-(7H-pyrazolo[3,4-c]pyridin-5-yl)pyridin-3-yl]oxy}propan-2-amine · ligand · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 421 | 0.80 | 0.88 | 41 | 4PY |
| 2 | 95 | 0.49 | 0.82 | 19 | empty |
| 3 | 65 | 0.39 | 0.78 | 12 | empty |
| 4 | 76 | 0.36 | 0.76 | 17 | empty |
| 5 | 54 | 0.32 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- E–I · 986 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 2OJF · Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine based… · the same entry in another collection · chain E against E, 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 2OJF · PDBe 2OJF · UniProt P00517
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