9RL6
Structure Guided Optimisation of Niclosamide Derivatives as Direct STAT3 Inhibitors Targeting a Novel Binding Site
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (B) | DNA (5'-D(*TP*GP*CP*AP*TP*TP*TP*CP*CP*CP*GP*TP*AP*AP*AP*TP*CP*T)-3') | polymer | 18 | 5441.5 | 1 | Homo sapiens | ||
| 2 | B (A) | Isoform Stat3B of Signal transducer and activator of transcription 3 | polymer | 596 | 68135.1 | 1 | UniProt (P42227) Pfam (PF01017) Pfam (PF02864) Pfam (PF21354) Pfam (PF00017) | Mus musculus (house mouse) | Acute-phase response factor |
| 3 | C (A) | 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide | non-polymer | 327.1 | 1 | Chemie (VUT) PubChem (4477) | |||
| 4 | D, E (B, A) | water | water | 18.0 | 146 | Chemie (HOH) |
Sequence modifications
A: 127 - 722 (UniProt: P42227)
| PDB | External Database | Details |
|---|---|---|
| Ser 631 | Lys 631 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 73576.7 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 327.1 | |
| All* | Total formula weight | 73903.8 |
