MolNFT v1 · #72009 · protein
Human cyclic AMP-dependent protein kinase PKA inhibitor complex
3MVJ · Camp-dependent protein kinase catalytic subunit alpha: “Human cyclic AMP-dependent protein kinase PKA inhibitor complex”. X-ray diffraction, 1 ligand (XFE), 18 pockets (best druggability 0.83). MolNFT v1 #72009 on GenesisL1: 3D…
- PDB
- 3MVJ
- Type
- protein
- Length
- 1,054 residues
- Chains
- 6
- 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
- P17612, P61925
- Ligands
- XFE
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 336 | 38% helix, 15% strand | P17612 |
| B | Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11) | protein | 322 | 38% helix, 17% strand | P17612 |
| I, J, K | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 35% helix, 5% strand | P61925 |
Ligands and binding sites
- XFE · (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine · ligand · 2 copies · chains A, J, E, I
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 200 | 0.83 | 0.96 | 37 | XFE |
| 2 | 368 | 0.80 | 0.89 | 50 | XFE |
| 3 | 797 | 0.76 | 0.80 | 83 | empty |
| 4 | 640 | 0.72 | 0.79 | 57 | empty |
| 5 | 557 | 0.65 | 0.76 | 59 | empty |
Interfaces
10 interfaces between chains.
- A–J · 1079 Ų buried · 19 hydrogen bonds · protein-protein
- E–I · 955 Ų buried · 14 hydrogen bonds · protein-protein
- B–K · 931 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 429 Ų buried · 4 hydrogen bonds · protein-protein
- B–J · 320 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
Compared structures
- 3MVJ · Human cyclic AMP-dependent protein kinase PKA inhibitor complex · the same entry in another collection · chain K against K, TM-score 1.00
- P17612 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P17612
- Every structure of UniProt P61925
- Elsewhere: RCSB PDB 3MVJ · PDBe 3MVJ · UniProt P17612 · UniProt P61925
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