Structure of PDB 3rx5 Chain A Binding Site BS04 |
| >3rx5 Chain A (length=530) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius)
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VPKSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGG
NWYVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLC
GVVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPA
AKAVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTM
QDPATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAH
AALVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAE
LRDELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDY
LRTPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSN
MVLLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQ
RPVRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAY
IDHQDSYSTNEVAVYWNSPAVFVIAALLEA |
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| Ligand ID | G2I |
| InChI | InChI=1S/C18H33NO13/c20-3-6-1-19-2-7(23)15(6)31-18-14(28)12(26)16(9(5-22)30-18)32-17-13(27)11(25)10(24)8(4-21)29-17/h6-28H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+/m1/s1 |
| InChIKey | ZIMIYDWQNDRGNF-IONZOCAKSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O(C1C(O)CNCC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | | CACTVS 3.341 | OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O | | OpenEye OEToolkits 1.5.0 | C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)CO | | OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@@H](CN1)O)O[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)CO | | CACTVS 3.341 | OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O |
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| Formula | C18 H33 N O13 |
| Name | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;
Cellotriose-like isofagomine;
Cellobiosyl isofagomine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000064502333
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| PDB chain | 3rx5 Chain A Residue 604
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