3ODK
Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | polymer | 167 | 18524.5 | 1 | UniProt (Q13526) Pfam (PF00397) Pfam (PF00639) In PDB | Homo sapiens (human) | Peptidyl-prolyl cis-trans isomerase Pin1, PPIase Pin1, Rotamase Pin1 |
| 2 | A | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL | non-polymer | 354.4 | 1 | Chemie (PE4) | |||
| 3 | A | 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid | non-polymer | 189.2 | 1 | Chemie (ODK) | |||
| 4 | water | water | 18.0 | 67 | Chemie (HOH) |
Sequence modifications
A: 1 - 163 (UniProt: Q13526)
| PDB | External Database | Details |
|---|---|---|
| Gly -3 | - | expression tag |
| Ser -2 | - | expression tag |
| His -1 | - | expression tag |
| Gly 0 | - | expression tag |
| Ala 14 | Arg 14 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 18524.5 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 543.6 | |
| All* | Total formula weight | 19068.1 |
