MolNFT v1 · #63768 · protein

Crystal structure of camp-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor pki alpha (6-25)

3FJQ: “Crystal structure of camp-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor…”. X-ray diffraction, 2 ligands (ATP, MN), 5 pockets (best druggability 0.80). MolNFT v1 #63768 on GenesisL1: 3D structure…

PDB: 3FJQ
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: ATP, MN
Pockets: 5 · best druggability 0.80

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
E	Camp-dependent protein kinase catalytic subunit alpha (EC 2.7.11.11)	protein	336	36% helix, 15% strand	P05132
I	Camp-dependent protein kinase inhibitor alpha	protein	19	32% helix, 0% strand	P63248

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · chains E, I
MN · Manganese (II) ion · metal · 2 copies · chains E

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	167	0.80	0.96	30	MN, ATP
2	62	0.46	0.82	11	empty
3	91	0.34	0.74	23	empty
4	65	0.33	0.76	13	empty
5	64	0.28	0.73	16	empty

Interfaces

1 interface between chains.

E–I · 1003 Å² buried · 25 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

3FJQ · Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex… · the same entry in another collection · chain E against E, 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 I 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 3FJQ · PDBe 3FJQ · UniProt P05132 · UniProt P63248

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