3B92
Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | ADAM 17 | polymer | 259 | 29237.7 | 1 | UniProt (P78536) Pfam (PF13688) In PDB | Homo sapiens (human) | A disintegrin and metalloproteinase domain 17, TNF-alpha-converting enzyme, TNF-alpha convertase, Snake venom-like protease, CD156b antigen |
| 2 | A | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 3 | A | 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol | non-polymer | 284.4 | 1 | Chemie (440) | |||
| 4 | water | water | 18.0 | 245 | Chemie (HOH) |
Sequence modifications
A: 216 - 474 (UniProt: P78536)
| PDB | External Database | Details |
|---|---|---|
| Ala 266 | Ser 266 | engineered mutation |
| Gln 452 | Asn 452 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 29237.7 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 415.2 | |
| All* | Total formula weight | 29652.9 |
