MolNFT v1 · #112011 · protein
PKAB3 in complex with pyrrolidine inhibitor 47A
4Z83 · Camp-dependent protein kinase catalytic subunit alpha: “PKAB3 in complex with pyrrolidine inhibitor 47A”. X-ray diffraction, 1 ligand (4L7), 3 pockets (best druggability 0.80). MolNFT v1 #112011 on GenesisL1: 3D structure, binding…
- PDB
- 4Z83
- Type
- protein
- Length
- 357 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
- P00517, P61925
- Ligands
- 4L7
- Pockets
- 3 · 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 catalytic subunit alpha (EC 2.7.11.11) | protein | 337 | 36% helix, 16% strand | P00517 |
| I | Camp-dependent protein kinase inhibitor alpha | protein | 20 | 30% helix, 5% strand | P61925 |
Ligands and binding sites
- 4L7 · 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one · ligand · 2 copies · chains E
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 | 398 | 0.80 | 0.89 | 41 | 4L7 |
| 2 | 102 | 0.43 | 0.77 | 12 | 4L7 |
| 3 | 103 | 0.42 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- E–I · 972 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4Z83 · PKAB3 in complex with pyrrolidine inhibitor 47a · 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
- Every structure of UniProt P61925
- Elsewhere: RCSB PDB 4Z83 · PDBe 4Z83 · UniProt P00517 · UniProt P61925
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