3UQX
Crystal structure of BACE1 with its inhibitor
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | Beta-secretase 1 | polymer | 433 | 48222.9 | 1 | UniProt (P56817) Pfam (PF00026) In PDB | Homo sapiens (human) | BACE1, Aspartyl protease 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Membrane-associated aspartic protease 2 |
2 | A | N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide | non-polymer | 652.7 | 1 | Chemie (ZPZ) | |||
3 | A | SULFATE ION | non-polymer | 96.1 | 3 | Chemie (SO4) | |||
4 | A | UREA | non-polymer | 60.1 | 7 | Chemie (URE) | |||
5 | A | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
6 | water | water | 18.0 | 322 | Chemie (HOH) |
Sequence modifications
A: -18 - 393 (UniProt: P56817)
PDB | External Database | Details |
---|---|---|
Met -39 | - | expression tag |
Gly -38 | - | expression tag |
Ser -37 | - | expression tag |
Ser -36 | - | expression tag |
His -35 | - | expression tag |
His -34 | - | expression tag |
His -33 | - | expression tag |
His -32 | - | expression tag |
His -31 | - | expression tag |
His -30 | - | expression tag |
Ser -29 | - | expression tag |
Ala -28 | - | expression tag |
Gly -27 | - | expression tag |
Glu -26 | - | expression tag |
Asn -25 | - | expression tag |
Leu -24 | - | expression tag |
Tyr -23 | - | expression tag |
Phe -22 | - | expression tag |
Gln -21 | - | expression tag |
Gly -20 | - | expression tag |
Thr -19 | - | expression tag |
Ala 75 | Lys 136 | engineered mutation |
Ala 77 | Glu 138 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 48222.9 | |
Non-Polymers* | Number of molecules | 13 |
Total formula weight | 1432.2 | |
All* | Total formula weight | 49655.1 |