Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T47081 | Target Info | |||
| Target Name | Rotamase A (PPIA) | ||||
| Synonyms | PPIA; Cyclophilin A; CyPA | ||||
| Target Type | Successful Target | ||||
| Gene Name | PPIA | ||||
| Biochemical Class | Cis-trans-isomerases | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | Ligand Info | |||
| Canonical SMILES | CCCN(CC1=CC=C(C=C1)N)C(=O)NCC(=O)OCC | ||||
| InChI | 1S/C15H23N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,20) | ||||
| InChIKey | KHLQRJYGXHCNMH-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 134823846 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6GJM Cyclophilin A complexed with tri-vector ligand 4. | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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| PDB ID: 6GJJ Cyclophilin A complexed with tri-vector ligand 2. | ||||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [1] |
| PDB Sequence |
MVNPTVFFDI
10 AVDGEPLGRV20 SFELFADKVP30 KTAENFRALS40 TGEKGFGYKG50 SCFHRIIPGF 60 MCQGGDFTRH70 NGTGGKSIYG80 EKFEDENFIL90 KHTGPGILSM100 ANAGPNTNGS 110 QFFICTAKTE120 WLDGKHVVFG130 KVKEGMNIVE140 AMERFGSRNG150 KTSKKITIAD 160 CGQLE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors. Chem Sci. 2018 Oct 23;10(2):542-547. | ||||
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