2XP6
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 (A) | PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | polymer | 167 | 18467.5 | 1 | UniProt (Q13526) Pfam (PF00397) Pfam (PF00639) | HOMO SAPIENS (HUMAN) | PIN1, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE PIN1, PPIASE PIN1, ROTAMASE PIN1 |
| 2 | B (A) | DODECAETHYLENE GLYCOL | non-polymer | 546.6 | 1 | Chemie (12P) | |||
| 3 | C (A) | 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID | non-polymer | 236.7 | 1 | Chemie (4G2) | |||
| 4 | D (A) | water | water | 18.0 | 136 | 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 | conflict |
| 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 | 2 |
| Total formula weight | 783.3 | |
| All* | Total formula weight | 19250.8 |
