3I6C
Structure-Based Design of Novel PIN1 Inhibitors (II)
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | polymer | 123 | 13662.2 | 2 | UniProt (Q13526) Pfam (PF00639) In PDB | Homo sapiens (human) | Rotamase Pin1, PPIase Pin1 |
| 2 | A, B | 3-fluoro-N-(naphthalen-2-ylcarbonyl)-D-phenylalanine | non-polymer | 337.3 | 3 | Chemie (GIA) | |||
| 3 | water | water | 18.0 | 166 | Chemie (HOH) |
Sequence modifications
A, B: 45 - 163 (UniProt: Q13526)
| PDB | External Database | Details |
|---|---|---|
| Gly 41 | - | expression tag |
| Ser 42 | - | expression tag |
| His 43 | - | expression tag |
| Met 44 | - | expression tag |
| Gln 77 | Lys 77 | engineered mutation |
| Gln 82 | Lys 82 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 27324.4 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 1012.0 | |
| All* | Total formula weight | 28336.4 |
