Structure of PDB 3vin Chain A Binding Site BS01 |
| >3vin Chain A (length=472) Species: 60586 (Neotermes koshunensis)
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TVYTFPDEFKLGAATASYQIEGAWDENGKGPNIWDTLTHEHPDYVVDGAT
GDIADDSYHLYKEDVKILKELGAQVYRFSISWARVLPEGHDNIVNQDGID
YYNNLINELLANGIEPMVTMYHWDLPQALQDLGGWPNLVLAKYSENYARV
LFKNFGDRVKLWLTFNDPLTFMDGYASEIGMAPSINTPGIGDYLAAHTVI
HAHARIYHLYDQEFRAEQGGKVGISLNINWCEPATNSAEDRASCENYQQF
NLGLYAHPIFTEEGDYPAVLKDRVSRNSADEGYTDSRLPQFTAEEVEYIR
GTHDFLGINFYTALLGKSGVEGYEPSRYRDSGVILTQDAAWPISASSWLK
VVPWGFRKELNWIKNEYNNPPVFITENGFSDYGGLNDTGRVHYYTEHLKE
MLKAIHEDGVNVIGYTAWSLMDNFEWLRGYSEKFGIYAVDFEDPARPRIP
KESAKVLAEIMNTRKIPERFRD |
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| Ligand ID | GBH |
| InChI | InChI=1S/C14H28N2O9S/c17-9-10-11(18)12(19)13(20)14(25-10)24-7-5-15-1-3-16(4-2-15)6-8-26(21,22)23/h10-14,17-20H,1-9H2,(H,21,22,23)/t10-,11-,12+,13-,14-/m1/s1 |
| InChIKey | RRNQQJMHWBFGHX-RKQHYHRCSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.2 | C1CN(CCN1CCOC2C(C(C(C(O2)CO)O)O)O)CCS(=O)(=O)O | | CACTVS 3.370 | OC[CH]1O[CH](OCCN2CCN(CC2)CC[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 1.7.2 | C1CN(CCN1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCS(=O)(=O)O | | ACDLabs 12.01 | O=S(=O)(O)CCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2 | | CACTVS 3.370 | OC[C@H]1O[C@@H](OCCN2CCN(CC2)CC[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
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| Formula | C14 H28 N2 O9 S |
| Name | 2-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(beta-D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(D-glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid;
2-{4-[2-(glucosyloxy)ethyl]piperazin-1-yl}ethanesulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208931
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| PDB chain | 3vin Chain A Residue 507
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