MolNFT v1 · #27354 · protein

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

1XH8 · 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 (R55), 7 pockets (best druggability…

PDB: 1XH8
Type: protein
Length: 359 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: R55
Pockets: 7 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 38% 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	339	38% helix, 16% strand	P00517
B	Camp-dependent protein kinase inhibitor, alpha form	protein	20	40% helix, 5% strand	P61925

Ligands and binding sites

R55 · N-[4-({4-[5-(4,4-dimethylpiperidin-1-yl)-2-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

7 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	475	0.80	0.87	49	R55
2	109	0.51	0.81	13	empty
3	109	0.48	0.81	19	empty
4	70	0.34	0.76	15	empty
5	54	0.31	0.76	15	empty

Interfaces

1 interface between chains.

A–B · 948 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

1XH8 · 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 1XH8 · PDBe 1XH8 · UniProt P00517 · UniProt P61925

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