Structure of PDB 5wzr Chain B Binding Site BS02 |
| >5wzr Chain B (length=630) Species: 1681 (Bifidobacterium bifidum)
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MMQFTMSGTMLRFDETTLRFSFSRDGATWSGCDGIEPQLTREDRSFSFAG
AATVTHERIETGTGVGVRSVFAGFAGADYAFETYIWIERSSGDVLCEWVP
LRECGAEPRIDRVLWPAPLSFDRADAHDVTLITHEQGVMIPNSWPTEVGT
DAVSFGGRFETAGGYMPWFAQLRSDGHAYIAICETPWNAGYDIDHPAGGP
YTHVGMWFEPSLGRMDYRRVVRYRLLDHADHTAICKTYRAYVNERGRLRT
LAEKAARNPSVRDLLGRSWVHVGIKTNVQPDSSFYDPAQPGKNDSLVTFA
QRERQMRTLHEMGAGRLYLHLDGWAQPGYDNGHPDYLPACREAGGWKGMK
SLIDACHEQGDLFGTHDQYRDYYFAARTFDPRNAIRLADGTMPEHAMWAG
GRQTYLCAELAPDYVRRNFSEIATHGIVLDCAYLDVFTCNEGDECSHPEH
RMTRRECYERRAECFEYLLAHGILTSSEEVSDWAVPSLVFCHYAPYDFQM
RSPDAPRHGIPVPLYNLVYHDCVIQPWMMDRVAGGDDYMLYALLNGGAPY
LIRDAAYAGMDGDMNAALRARTENDIERCAVVAGLHRRVGMQELVRHDLV
GGDPLVQRSVFADGTAVTCDFHAQTYEVAA |
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| Ligand ID | DJN |
| InChI | InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1 |
| InChIKey | GBRAQQUMMCVTAV-OSMVPFSASA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)CO | | CACTVS 3.370 | CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O | | OpenEye OEToolkits 1.7.6 | CC(=O)NC1CNC(C(C1O)O)CO | | CACTVS 3.370 | CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O | | ACDLabs 12.01 | O=C(NC1C(O)C(O)C(NC1)CO)C |
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| Formula | C8 H16 N2 O4 |
| Name | N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;
2-acetamido-1,2-dideoxy-D-galacto-nojirimycin;
DGJNAc |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5wzr Chain B Residue 702
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