MolNFT v1 · #127611 · protein
Camp-dependent protein kinase a from cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5- HYDROXYPHENYL)ETHAN-1-one
5N1O · Camp-dependent protein kinase catalytic subunit alpha: “Camp-dependent protein kinase a from cricetulus griseus in complex with fragment like molecule…”. X-ray diffraction, 1 ligand (8GB), 3 pockets (best druggability 0.81). MolNFT…
- PDB
- 5N1O
- Type
- protein
- Length
- 354 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase catalytic subunit alpha; Camp-dependent protein kinase…
- EC
- 2.7.11.11
- UniProt
- P25321, A0A061IH64
- Ligands
- 8GB
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 340 | 39% helix, 16% strand | P25321 |
| B | Camp-dependent protein kinase inhibitor alpha-like protein | protein | 14 | 0% helix, 7% strand | A0A061IH64 |
Ligands and binding sites
- 8GB · 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone · ligand · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.81 | 0.90 | 47 | 8GB |
| 2 | 228 | 0.58 | 0.79 | 28 | MPD |
| 3 | 51 | 0.29 | 0.75 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 913 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (phosphorylation).
Compared structures
- 5N1O · cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like… · 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 P25321
- Every structure of UniProt A0A061IH64
- Elsewhere: RCSB PDB 5N1O · PDBe 5N1O · UniProt P25321 · UniProt A0A061IH64
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