3OHH
Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Beta-secretase 1 | polymer | 455 | 50220.5 | 2 | UniProt (P56817) Pfam (PF00026) In PDB | Homo sapiens (human) | Beta-site app cleaving enzyme 1, beta-site amyloid precursor protein cleaving enzyme 1, aspartyl protease 2, asp 2, asp2, membrane-associated aspartic protease 2, memapsin-2 |
2 | A, B | N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide | non-polymer | 617.7 | 2 | Chemie (3HH) | |||
3 | A, B | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
4 | A, B | GLYCEROL | non-polymer | 92.1 | 3 | Chemie (GOL) | |||
5 | water | water | 18.0 | 1043 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 441 (UniProt: P56817)
PDB | External Database | Details |
---|---|---|
Met -13 | - | EXPRESSION TAG |
Ala -12 | - | EXPRESSION TAG |
Ser -11 | - | EXPRESSION TAG |
Met -10 | - | EXPRESSION TAG |
Thr -9 | - | EXPRESSION TAG |
Gly -8 | - | EXPRESSION TAG |
Gly -7 | - | EXPRESSION TAG |
Gln -6 | - | EXPRESSION TAG |
Gln -5 | - | EXPRESSION TAG |
Met -4 | - | EXPRESSION TAG |
Gly -3 | - | EXPRESSION TAG |
Arg -2 | - | EXPRESSION TAG |
Gly -1 | - | EXPRESSION TAG |
Ser 0 | - | EXPRESSION TAG |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 2 |
Total formula weight | 100441.0 | |
Non-Polymers* | Number of molecules | 7 |
Total formula weight | 1703.8 | |
All* | Total formula weight | 102144.8 |