MolNFT v1 · #121201 · protein

Discovery of novel 7-azaindoles as PDK1 inhibitors

5HO7 · 3-phosphoinositide-dependent protein kinase 1: “Discovery of novel 7-azaindoles as PDK1 inhibitors”. X-ray diffraction, 2 ligands (63L, SO4), 2 pockets (best druggability 0.60). MolNFT v1 #121201 on GenesisL1: 3D structure, binding…

PDB: 5HO7
Type: protein
Length: 281 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-phosphoinositide-dependent protein kinase 1
EC: 2.7.11.1
UniProt: O15530
Ligands: 63L, SO4
Pockets: 2 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-phosphoinositide-dependent protein kinase 1 (EC 2.7.11.1)	protein	281	38% helix, 18% strand	O15530

Ligands and binding sites

63L · 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide · ligand · chains A
SO4 · Sulfate ion · ion · chains A

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

Pockets

2 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	245	0.60	0.80	31	63L
2	59	0.27	0.73	19	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

5HO7 · Discovery of novel 7-azaindoles as PDK1 inhibitors · 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 O15530
Elsewhere: RCSB PDB 5HO7 · PDBe 5HO7 · UniProt O15530

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