4DV9
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, ASP2, Asp 2, Beta-site amyloid precursor protein cleaving enzyme 1, Beta-site APP cleaving enzyme 1, Memapsin-2, Membrane-associated aspartic protease 2 |
2 | B | METHYL (2S)-1-[(2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-AMINO-3-OXOPROPYL)-2,13-DIBENZYL-12,22-DIHYDROXY-3,5,17-TRIMETHYL-8-(2-METHYLPROPYL)-4,7,10,15,18,21-HEXAOXO-19-(PROPAN-2-YL)-3,6,9,14,17,20-HEXAAZATRICOSAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE (NON-PREFERRED NAME) | polymer | 8 | 979.2 | 1 | BIRD (PRD_000898) | synthetic construct | |
3 | A | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
4 | water | water | 18.0 | 243 | 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 | 2 |
Total formula weight | 49202.1 | |
Non-Polymers* | Number of molecules | 4 |
Total formula weight | 384.3 | |
All* | Total formula weight | 49586.3 |