8V8J: PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5)

PDB ID: 8V8JDownload
MMDB ID: 244397
PDB Deposition Date: 2023/12/5
Updated in MMDB: 2024/04
Experimental Method:
x-ray diffraction
Resolution: 3.35  Å
Source Organism:
Similar Structures:
Biological Unit for 8V8J: dimeric; determined by author and by software (PISA)
Molecular Components in 8V8J
Label Count Molecule
Proteins (2 molecules)
1
Phosphatidylinositol 4,5-bisphosphate 3-kinase Catalytic Subunit Alpha Isoform
(Gene symbol: PIK3CA)
Molecule annotation
1
Phosphatidylinositol 3-kinase Regulatory Subunit Alpha
(Gene symbol: PIK3R1)
Molecule annotation
Chemicals and Non-standard biopolymers (4 molecules)
1
1
2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
2
1
N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamideN-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide
3
2
(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide(2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide
* Click molecule labels to explore molecular sequence information.
Citing MMDB
Madej T, Lanczycki CJ, Zhang D, Thiessen PA, Geer RC, Marchler-Bauer A, Bryant SH. " MMDB and VAST+: tracking structural similarities between macromolecular complexes. Nucleic Acids Res. 2014 Jan; 42(Database issue):D297-303