MolNFT v1 · #74412 · protein

Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan AKT inhibitors

3OW3 · Camp-dependent protein kinase catalytic subunit alpha: “Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan AKT inhibitors”. X-ray diffraction, 1 ligand (SMY), 5 pockets (best druggability 0.81). MolNFT v1 #74412 on…

PDB: 3OW3
Type: protein
Length: 355 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: P05132, P63248
Ligands: SMY
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 catalytic subunit alpha (EC 2.7.11.11)	protein	336	37% helix, 16% strand	P05132
B	Camp-dependent protein kinase inhibitor alpha	protein	19	32% helix, 5% strand	P63248

Ligands and binding sites

SMY · (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine · ligand · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	335	0.81	0.91	43	SMY
2	53	0.40	0.81	11	empty
3	50	0.30	0.77	11	empty
4	50	0.29	0.75	13	empty
5	57	0.28	0.74	20	empty

Interfaces

1 interface between chains.

A–B · 970 Å² buried · 23 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

3OW3 · Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
P63248 · 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 0.44

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 P05132
Every structure of UniProt P63248
Elsewhere: RCSB PDB 3OW3 · PDBe 3OW3 · UniProt P05132 · UniProt P63248

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