MolNFT v1 · #136644 · protein

Crystal structure of PKA bound to an pyrrolo pyridine inhibitor

5UZK · Camp-dependent protein kinase catalytic subunit alpha: “Crystal structure of PKA bound to an pyrrolo pyridine inhibitor”. X-ray diffraction, 1 ligand (504), 5 pockets (best druggability 0.78). MolNFT v1 #136644 on GenesisL1: 3D…

PDB: 5UZK
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: P17612, P61926
Ligands: 504
Pockets: 5 · best druggability 0.78

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	337	37% helix, 15% strand	P17612
I	Camp-dependent protein kinase inhibitor alpha	protein	18	33% helix, 0% strand	P61926

Ligands and binding sites

504 · 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide · ligand · chains A, I

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	408	0.78	0.87	44	504
2	101	0.44	0.79	17	empty
3	71	0.42	0.80	13	empty
4	57	0.29	0.75	13	empty
5	56	0.29	0.75	15	empty

Interfaces

1 interface between chains.

A–I · 868 Å² buried · 20 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

5UZK · Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
P17612 · AlphaFold monomer V2.0 prediction for camp-dependent protein kinase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 1.00
P61926 · 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 0.45

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 P17612
Every structure of UniProt P61926
Elsewhere: RCSB PDB 5UZK · PDBe 5UZK · UniProt P17612 · UniProt P61926

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