MolNFT v1 · #27356 · protein

Crystal structures of protein kinase B selective inhibitors in complex with protein kinase a and mutants

1XHA · Camp-dependent protein kinase, alpha-catalytic subunit: “Crystal structures of protein kinase B selective inhibitors in complex with protein kinase a and mutants”. X-ray diffraction, 1 ligand (R68), 6 pockets (best druggability…

PDB: 1XHA
Type: protein
Length: 370 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, P61925
Ligands: R68
Pockets: 6 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 39% 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	350	39% helix, 16% strand	P00517
B	Camp-dependent protein kinase inhibitor, alpha form	protein	20	30% helix, 5% strand	P61925

Ligands and binding sites

R68 · N-{4-[(4-{3-[(2R)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxybenzoyl}benzoyl)amino]azepan-3-yl}isonicotinamide · ligand · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	374	0.80	0.89	41	R68
2	168	0.52	0.79	22	empty
3	103	0.43	0.78	20	empty
4	73	0.34	0.76	25	empty
5	51	0.31	0.77	15	empty

Interfaces

1 interface between chains.

A–B · 986 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

1XHA · Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein… · the same entry in another collection · chain A against A, TM-score 1.00
P61925 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase inhibitor alpha… · a predicted model of the same protein · chain B against A, TM-score 0.40

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 1XHA · PDBe 1XHA · UniProt P00517 · UniProt P61925

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