8V8I
PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5).
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, C (A, C) | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | polymer | 1072 | 124810.4 | 2 | UniProt (P42336) Pfam (PF02192) Pfam (PF00794) Pfam (PF00792) Pfam (PF00613) Pfam (PF00454) | Homo sapiens (human) | |
| 2 | B, D (B, D) | Phosphatidylinositol 3-kinase regulatory subunit alpha | polymer | 279 | 33667.0 | 2 | UniProt (P27986) Pfam (PF00017) Pfam (PF16454) | Homo sapiens (human) | PtdIns-3-kinase regulatory subunit alpha,Phosphatidylinositol 3-kinase 85 kDa regulatory subunit alpha,PtdIns-3-kinase regulatory subunit p85-alpha |
| 3 | E, G (A, C) | N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide | non-polymer | 469.6 | 2 | Chemie (YOR) | |||
| 4 | F, H (A, C) | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide | non-polymer | 393.5 | 2 | Chemie (YNZ) | |||
| 5 | I (C) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 6 | J, K, L (A, C, D) | water | water | 18.0 | 30 | Chemie (HOH) |
Sequence modifications
A, C: 1 - 1068 (UniProt: P42336)
| PDB | External Database | Details |
|---|---|---|
| Ala -3 | - | expression tag |
| Met -2 | - | expression tag |
| Gly -1 | - | expression tag |
| Ser 0 | - | expression tag |
| Arg 1047 | His 1047 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 316954.8 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1761.6 | |
| All* | Total formula weight | 318716.4 |
