Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62746 | Target Info | |||
| Target Name | Rotamase F (PPIF) | ||||
| Synonyms | Peptidylprolyl cistrans isomerase F, mitochondrial; Peptidyl-prolyl cis-trans isomerase F, mitochondrial; PPIase F; Mitochondrial cyclophilin; Cyclophilin F; CyPM; CyP-M; CyP-D; CYP3 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PPIF | ||||
| Biochemical Class | Cis-trans-isomerase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 14-Ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one | Ligand Info | |||
| Canonical SMILES | CCN1CC2=CC3=C(C=C2NCCC1=O)OCO3 | ||||
| InChI | 1S/C13H16N2O3/c1-2-15-7-9-5-11-12(18-8-17-11)6-10(9)14-4-3-13(15)16/h5-6,14H,2-4,7-8H2,1H3 | ||||
| InChIKey | LCKKANZPYFOBHG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 118738491 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6R9U Human Cyclophilin D in complex with fragment | ||||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | Yes | [1] |
| PDB Sequence |
GNPLVYLDVD
53 ANGKPLGRVV63 LELKADVVPK73 TAENFRALCT83 GEKGFGYKGS93 TFHRVIPSFM 103 CQAGDFTNHN113 GTGGKSIYGS123 RFPDENFTLK133 HVGPGVLSMA143 NAGPNTNGSQ 153 FFICTIKTDW163 LDGKHVVFGH173 VIEGMDVVKK183 IESFGSKSGR193 TSKKIVITDC 203 GQLS
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| PDB ID: 6RA1 Human Cyclophilin D in complex with norbornane fragment derivative | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
GNPLVYLDVD
53 ANGKPLGRVV63 LELKADVVPK73 TAENFRALCT83 GEKGFGYKGS93 TFHRVIPSFM 103 CQAGDFTNHN113 GTGGKSIYGS123 RFPDENFTLK133 HVGPGVLSMA143 NAGPNTNGSQ 153 FFICTIKTDW163 LDGKHVVFGH173 VIEGMDVVKK183 IESFGSKSGR193 TSKKIVITDC 203 GQLS
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies. Bioorg Med Chem Lett. 2019 Dec 1;29(23):126717. | ||||
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