3KAI
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
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) | Rotamase Pin1, PPIase Pin1 |
| 2 | A | DODECAETHYLENE GLYCOL | non-polymer | 546.6 | 1 | Chemie (12P) | |||
| 3 | A | (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid | non-polymer | 399.4 | 1 | Chemie (4FI) | |||
| 4 | water | water | 18.0 | 116 | 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 | 946.1 | |
| All* | Total formula weight | 19470.6 |
