6I3U
Optimization of potent and selective ATM inhibitors suitable for a proof-of-concept study in Huntington's disease models
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Phosphatidylinositol 3-kinase catalytic subunit type 3 | polymer | 615 | 70121.1 | 1 | UniProt (Q8NEB9) Pfam (PF00613) Pfam (PF00454) | Homo sapiens (Human) | PtdIns-3-kinase type 3,Phosphatidylinositol 3-kinase p100 subunit,Phosphoinositide-3-kinase class 3,hVps34 |
| 2 | B (A) | 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one | non-polymer | 520.6 | 1 | Chemie (H2E) | |||
| 3 | C (A) | water | water | 18.0 | 179 | Chemie (HOH) |
Sequence modifications
A: 268 - 880 (UniProt: Q8NEB9)
| PDB | External Database | Details |
|---|---|---|
| Ser 266 | - | expression tag |
| Met 267 | - | expression tag |
| Ala 612 | Phe 612 | engineered mutation |
| Asn 616 | Leu 616 | engineered mutation |
| Leu 634 | Ile 634 | engineered mutation |
| Leu 682 | Met 682 | engineered mutation |
| Trp 684 | Phe 684 | engineered mutation |
| Gly 687 | - | insertion |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 70121.1 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 520.6 | |
| All* | Total formula weight | 70641.7 |
