MolNFT v1 · #73196 · protein

Phosphoinositide-dependent kinase-1 (PDK1) with FRAGMENT11

3NUU · Pkb-like: “Phosphoinositide-dependent kinase-1 (PDK1) with FRAGMENT11”. X-ray diffraction, 2 ligands (JOZ, SO4), 3 pockets (best druggability 0.60). MolNFT v1 #73196 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3NUU
Type: protein
Length: 277 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pkb-like
UniProt: Q9UPJ8
Ligands: JOZ, SO4
Pockets: 3 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pkb-like	protein	277	40% helix, 17% strand	Q9UPJ8

Ligands and binding sites

JOZ · 3,4-dihydroisoquinolin-1(2H)-one · ligand · chains A
SO4 · Sulfate ion · ion · 10 copies · chains A
GOL · Glycerol · additive · 4 copies · chains A

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

Pockets

3 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	232	0.60	0.80	29	SO4, JOZ
2	68	0.29	0.73	19	GOL, SO4
3	50	0.29	0.75	13	SO4

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

3NUU · phosphoinositide-dependent kinase-1 (PDK1) with fragment11 · the same entry in another collection · chain A against A, TM-score 1.00

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 Q9UPJ8
Elsewhere: RCSB PDB 3NUU · PDBe 3NUU · UniProt Q9UPJ8

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