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The discovery of novel benzofuran-2-carboxylic acids as potent pim-1 inhibitors

Analyse The discovery of novel benzofuran-2-carboxylic acids as potent pim-1 inhibitors in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3R04
Type: protein
Length: 271 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Proto-oncogene SERINE/THREONINE-protein kinase pim-1
EC: 2.7.11.1
UniProt: P11309
Ligands: UNQ
Pockets: 3 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Proto-oncogene SERINE/THREONINE-protein kinase pim-1 (EC 2.7.11.1)	protein	271	39% helix, 24% strand	P11309

Ligands and binding sites

UNQ · 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid · ligand · chains A
IMD · Imidazole · additive · 3 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	231	0.62	0.81	28	UNQ
2	148	0.53	0.81	29	empty
3	61	0.36	0.77	10	empty

Compared structures

3R04 · The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 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 P11309
Elsewhere: RCSB PDB 3R04 · PDBe 3R04 · UniProt P11309

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