Structure of PDB 6s20 Chain C Binding Site BS01 |
| >6s20 Chain C (length=480) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)
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SQKPNIIYIFADDLGIGDLSCYGATKVSTPHIDRLAGQGVQFTNAYATSA
TSTPSRFGLLTGMYPWRQENTGIAPGNSELIIDTACVTMADMLKEAGYAT
GVVGKWHLGLGPKGGTDFNGHITPNAQSIGFDYEFVIPATVDRVPCVFVE
NGHVVGLDPNDPITVNYEHKVGDWPTGEENPELVKLKPSQGHNNTIINGI
PRIGWMTGGKSALWKDEDIADIITNKAKSFIVSHKEEPFFLYMGTQDVHV
PRVPHPRFAGKSGLGTRGDVILQLDWTIGEIMNTLDSLQLTDNTILIFTS
DNGPVIDDGYQDQAFERLNGHTPMGIYRGGKYSAYEAGTRIPFIVRWPAK
VKPNKQQALFSQIDIFASLAALLKQPLPEDAAPDSQEHLNTLLGKDYTSR
EYIVQQNLNNTLAIVKGQWKYIEPSDAPAIEYWTKMELGNDRHPQLYDLS
ADPSEKNNVAKQHPEVVRELSELLESVKTR |
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| Ligand ID | NG6 |
| InChI | InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 |
| InChIKey | WJFVEEAIYIOATH-JAJWTYFOSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O | | OpenEye OEToolkits 1.5.0 | CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O | | CACTVS 3.341 | CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O | | CACTVS 3.341 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@@H]1O |
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| Formula | C8 H15 N O9 S |
| Name | 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose;
N-ACETYL-D-GALACTOSAMINE 6-SULFATE;
N-acetyl-6-O-sulfo-beta-D-galactosamine;
2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactose;
2-acetamido-2-deoxy-6-O-sulfo-D-galactose;
2-acetamido-2-deoxy-6-O-sulfo-galactose |
| ChEMBL | |
| DrugBank | DB02186 |
| ZINC | ZINC000004096360
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| PDB chain | 6s20 Chain C Residue 601
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