Structure of PDB 5wbg Chain D Binding Site BS03 |
| >5wbg Chain D (length=464) Species: 9606 (Homo sapiens)
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KGKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVV
MLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRR
FSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITA
NIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKH
FPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEK
SAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYRE
IEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSF
RGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFI
PFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGV
GKIPPTYQIRFLPR |
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| Ligand ID | CM5 |
| InChI | InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 |
| InChIKey | RVTGFZGNOSKUDA-ZNGNCRBCSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | | OpenEye OEToolkits 1.5.0 | C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | | CACTVS 3.341 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O | | CACTVS 3.341 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 1.5.0 | C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
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| Formula | C23 H42 O11 |
| Name | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE;
5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
CYMAL-5 |
| ChEMBL | |
| DrugBank | DB04664 |
| ZINC | ZINC000014881288
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| PDB chain | 5wbg Chain D Residue 503
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Molecular Function |
| GO:0004497 |
monooxygenase activity |
| GO:0005506 |
iron ion binding |
| GO:0008390 |
testosterone 16-alpha-hydroxylase activity |
| GO:0008392 |
arachidonate epoxygenase activity |
| GO:0016705 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen |
| GO:0016712 |
oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen |
| GO:0020037 |
heme binding |
| GO:0046872 |
metal ion binding |
| GO:0062184 |
testosterone 16-beta-hydroxylase activity |
| GO:0062187 |
anandamide 8,9 epoxidase activity |
| GO:0062188 |
anandamide 11,12 epoxidase activity |
| GO:0062189 |
anandamide 14,15 epoxidase activity |
| GO:0101021 |
estrogen 2-hydroxylase activity |
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