Research workbench
The catalytic subunit of camp-dependent protein kinase in complex with rho-kinase inhibitor H-1152P
Analyse The catalytic subunit of camp-dependent protein kinase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1Q8U
- Type
- protein
- Length
- 364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Camp-dependent protein kinase, alpha-catalytic subunit; Camp-dependent protein kinase…
- EC
- 2.7.1.37
- UniProt
- P00517, P04541
- Ligands
- H52, MG8
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Camp-dependent protein kinase, alpha-catalytic subunit (EC 2.7.1.37) | protein | 344 | 38% helix, 16% strand | P00517 |
| B | Camp-dependent protein kinase inhibitor, alpha form | protein | 20 | 30% helix, 10% strand | P04541 |
Ligands and binding sites
- H52 · (S)-2-methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine · ligand · 2 copies · chains A
- MG8 · N-octanoyl-N-methylglucamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 410 | 0.81 | 0.89 | 42 | H52 |
| 2 | 209 | 0.56 | 0.79 | 28 | MG8 |
| 3 | 92 | 0.43 | 0.79 | 14 | empty |
| 4 | 71 | 0.35 | 0.76 | 22 | empty |
| 5 | 64 | 0.31 | 0.74 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 1086 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 modified (phosphorylation).
Compared structures
- 1Q8U · The Catalytic Subunit of cAMP-dependent Protein Kinase in Complex with Rho-kinase… · the same entry in another collection · chain B against B, 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 P04541
- Elsewhere: RCSB PDB 1Q8U · PDBe 1Q8U · UniProt P00517 · UniProt P04541
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