3KAF
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 (A) | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | polymer | 167 | 18467.5 | 1 | UniProt (Q13526) Pfam (PF00397) Pfam (PF00639) | Homo sapiens (human) | Rotamase Pin1, PPIase Pin1 |
| 2 | B (A) | 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine | non-polymer | 365.4 | 1 | Chemie (4D9) | |||
| 3 | C (A) | water | water | 18.0 | 48 | 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 |
| Ala 131 | Gln 131 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 18467.5 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 365.4 | |
| All* | Total formula weight | 18832.9 |
