6I3U: PDB entry 6I3U

Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models. Determined by X-ray diffraction at 2.09 Å resolution. Released 20 Mar 2019.

Method

X-ray diffraction

Resolution

2.09 Å

Organism

Homo sapiens

Chains

1

Atoms

4,634

Mol. weight

70.64 kDa

Ligands

H2E

Released

20 Mar 2019

Explore 6I3U in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6I3U contains 37 α-helices and 12 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 37 helices, 12 β-strands

Molecules and chains

>6I3U_1 Phosphatidylinositol 3-kinase catalytic subunit type 3 (chains A)
SMSKHHKLARSLRSGPSDHDLKPNAATRDQLNIIVSYPPTKQLTYEEQDLVWKFRYYLTN
QEKALTKFLKCVNWDLPQEAKQALELLGKWKPMDVEDSLELLSSHYTNPTVRRYAVARLR
QADDEDLLMYLLQLVQALKYENFDDIKNGLEPTKKDSQSSVSENVSNSGINSAEIDSSQI
ITSPLPSVSSPPPASKTKEVPDGENLEQDLCTFLISRACKNSTLANYLYWYVIVECEDQD
TQQRDPKTHEMYLNVMRRFSQALLKGDKSVRVMRSLLAAQQTFVDRLVHLMKAVQRESGN
RKKKNERLQALLGDNEKMNLSDVELIPLPLEPQVKIRGIIPETATLAKSANMPAQLFFKT
EDGGKYPVLFKHGDDLRQDQLILQIISLMDKLLRKENLDLKLTPYKVLATSTKHGFLQWI
QGSVPVAEVLDTEGSIQNFFRKYAPSENGPNGISAEVMDTYVKSCAGYCVITYILGVGDR
HLDNLLLTKTGKLFHIDFGYILGRDPKPLPPPMKLNKEMVEGMGGTQSEQYQEFRKQCYT
AFLHLRRYSNLILNLFSLMVDANIPDIALEPDKTVKKVQDKFRLDLSDEEAVHYMQSLID
ESVHALFAAVVEQIH

Ligands and cofactors

Primary citation

Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models. Toledo-Sherman, L., Breccia, P., Cachope, R. et al. J Med Chem (2019) 62:2988-3008. DOI 10.1021/acs.jmedchem.8b01819 · PubMed

Related structures

Other PDB entries of the same protein (UniProt Q8NEB9 (AlphaFold model), which also has an AlphaFold model), best resolution first:

• 6HOG 1.26 Å, Structure of VPS34 LIR motif bound to GABARAP
• 7RSP 1.67 Å, Structure of the VPS34 kinase domain with compound 14
• 7RSV 1.78 Å, Structure of the VPS34 kinase domain with compound 5
• 7RSJ 1.88 Å, Structure of the VPS34 kinase domain with compound 14
• 4UWH 1.93 Å, Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo-…
• 9NIN 2.01 Å, The structure of human Vacuolar Protein Sorting 34 catalytic domain bound to RD-I-86
• 8RXR 2.06 Å, Crystal structure of VPS34 in complex with inhibitor SB02024
• 9ORM 2.06 Å, The structure of human Vacuolar Protein Sorting 34 catalytic domain bound to RD-I-137
• 9ZF4 2.09 Å, The structure of human Vacuolar Protein Sorting 34 catalytic domain bound to RD-II-83
• 9DKP 2.16 Å, The structure of human vacuolar protein sorting 34 catalytic domain bound to RD-I-53
• 3LS8 2.25 Å, Crystal structure of human PIK3C3 in complex with 3-[4-(4-Morpholinyl)thieno[3,2-d]pyrimi…
• 6HOH 2.25 Å, Structure of VPS34 LIR motif (S249E) bound to GABARAP

Browse structure collections

About this viewer

MolViewer shows 6I3U directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.