6XIH
Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Mitogen-activated protein kinase kinase kinase 5 | polymer | 295 | 33306.0 | 2 | UniProt (Q99683) Pfam (PF00069) In PDB | Homo sapiens (Human) | Apoptosis signal-regulating kinase 1,ASK-1,MAPK/ERK kinase kinase 5,MEKK 5 |
2 | A, B | (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide | non-polymer | 315.4 | 2 | Chemie (V3S) | |||
3 | water | water | 18.0 | 45 | Chemie (HOH) |
Sequence modifications
A, B: 667 - 953 (UniProt: Q99683)
PDB | External Database | Details |
---|---|---|
Met 666 | - | initiating methionine |
Ser 954 | - | expression tag |
His 955 | - | expression tag |
His 956 | - | expression tag |
His 957 | - | expression tag |
His 958 | - | expression tag |
His 959 | - | expression tag |
His 960 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 66612.1 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 630.7 | |
All* | Total formula weight | 67242.8 |