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 | tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | Ligand Info | |||
| Canonical SMILES | CC(C)C(C(=O)NC1CC2=CC(=CC=C2)OCCCCOC(=O)C3CCCN(C1=O)N3)NC(=O)OC(C)(C)C | ||||
| InChI | 1S/C28H42N4O7/c1-18(2)23(30-27(36)39-28(3,4)5)24(33)29-22-17-19-10-8-11-20(16-19)37-14-6-7-15-38-26(35)21-12-9-13-32(31-21)25(22)34/h8,10-11,16,18,21-23,31H,6-7,9,12-15,17H2,1-5H3,(H,29,33)(H,30,36)/t21-,22-,23-/m0/s1 | ||||
| InChIKey | BZQRBTRFLXZFDJ-VABKMULXSA-N | ||||
| PubChem Compound ID | 146171284 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6X3Y Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [1] |
| PDB Sequence |
GHMVNPTVFF
8 DIAVDGEPLG18 RVSFELFADK28 VPKTAENFRA38 LSTGEKGFGY48 KGSCFHRIIP 58 GFMCQGGDFT68 RHNGTGGKSI78 YGEKFEDENF88 ILKHTGPGIL98 SMANAGPNTN 108 GSQFFICTAK118 TEWLDGKHVV128 FGKVKEGMNI138 VEAMERFGSR148 NGKTSKKITI 158 ADCGQL
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| PDB ID: 6X4M Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
GHMVNPTVFF
8 DIAVDGEPLG18 RVSFELFADK28 VPKTAENFRA38 LSTGEKGFGY48 KGSCFHRIIP 58 GFMCQGGDFT68 RHNGTGGKSI78 YGEKFEDENF88 ILKHTGPGIL98 SMANAGPNTN 108 GSQFFICTAK118 TEWLDGKHVV128 FGKVKEGMNI138 VEAMERFGSR148 NGKTSKKITI 158 ADCGQLE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J Chem Inf Model. 2020 Jul 27;60(7):3489-3498. | ||||
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