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 | 1-(4-Aminobenzyl)-3-[(2s)-4-(Methylsulfanyl)-1-{(2r)-2-[2-(Methylsulfanyl)phenyl]pyrrolidin-1-Yl}-1-Oxobutan-2-Yl]urea | Ligand Info | |||
| Canonical SMILES | CSCCC(C(=O)N1CCCC1C2=CC=CC=C2SC)NC(=O)NCC3=CC=C(C=C3)N | ||||
| InChI | 1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1 | ||||
| InChIKey | SXQHCTVKKRKZEF-LEWJYISDSA-N | ||||
| PubChem Compound ID | 72771088 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4J5C Human Cyclophilin D Complexed with an Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.03 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
|
|||||
|
|
ARG97
1.943
ILE99
3.500
PHE102
2.979
MET103
3.107
GLN105
2.170
GLY114
3.083
THR115
3.968
GLY116
4.267
ARG124
3.377
MET142
4.900
ALA143
2.566
|
|||||
| PDB ID: 4ZSD Human Cyclophilin D Complexed with an Inhibitor at room temperature | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [2] |
| PDB Sequence |
GNPLVYLDVD
53 ANGKPLGRVV63 LELKADVVPK73 TAENFRALCT83 GEKGFGYKGS93 TFHRVIPSFM 103 CQAGDFTNHN113 GTGGKSIYGS123 RFPDENFTLK133 HVGPGVLSMA143 NAGPNTNGSQ 153 FFICTIKTDW163 LDGKHVVFGH173 VIEGMDVVKK183 IESFGSKSGR193 TSKKIVITDC 203 GQLS
|
|||||
|
|
ARG97
3.240
ILE99
3.975
PHE102
3.794
MET103
3.565
GLN105
2.955
GLY114
3.344
THR115
4.442
GLY116
4.381
ARG124
3.519
MET142
4.960
ALA143
3.191
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun. 2016 Sep 22;7:12777. | ||||
| REF 2 | Combining 'dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography. Acta Crystallogr D Biol Crystallogr. 2015 Aug;71(Pt 8):1777-87. | ||||
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