Structure of PDB 7w1b Chain A Binding Site BS02 |
| >7w1b Chain A (length=457) Species: 4066 (Calotropis gigantea)
[Search protein sequence]
[Download receptor structure]
[Download structure with residue number starting from 1]
[View receptor structure]
|
GSHMGTIEISSPSKTHILAFPFPEKGHINPMLHLCNRLASKGFRVTLITT
ISTYKDVKNKILINLESIPDGTDKNLGMNGYFNQFKNSVTESVAGIIEEY
KLGHDFPPPKVLIYDSTMPWMLDVAHGHGILGASLFTQPCCVSVVYYHML
QGTIDFHREQSSSSKVLLLPCLPPLEDRDLPEFDYFKEDSGFVSNLLLNQ
FLNIDKIDYVLFNTFEMLESEIANWMSNKWKILTIGPTAPTAYLFETNTE
VCMKWLDEREPNSVIYVSFGSIASLTEQQMEEISQALFTTNFNFLWVVRE
EERTKLPNCLNPSSESFTTAAGKLGLIINWCPQLDVLRHESVACFMTHCG
WNSTLEAISSGVPMICVPQWVDQTTNAKFIQDVWKIGVRVNNNNGENGGL
VKKEEIERCIKEVCESEKGKELKRNAMKWKDLSKEAVSEGGSSDTNLEYF
ASTLLFY |
|
|
| Ligand ID | DTX |
| InChI | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
| InChIKey | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.341 | C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 | | OpenEye OEToolkits 1.5.0 | CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O | | CACTVS 3.341 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5 | | OpenEye OEToolkits 1.5.0 | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O | | ACDLabs 10.04 | O=C1OCC(=C1)C2C4(C(O)(CC2)C5CCC3CC(O)CCC3(C)C5CC4)C |
|
| Formula | C23 H34 O4 |
| Name | DIGITOXIGENIN;
4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE |
| ChEMBL | CHEMBL1453 |
| DrugBank | DB04177 |
| ZINC | ZINC000003875959
|
| PDB chain | 7w1b Chain A Residue 503
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
|
|
|
|
|
|
