Structure of PDB 6gwf Chain A Binding Site BS01 |
| >6gwf Chain A (length=535) Species: 243274 (Thermotoga maritima MSB8)
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LVPRGSHMASMEIFGKTFREGRFVLKEKNFTVEFAVEKIHLGWKISGRVK
GSPGRLEVLRTKAPEKVLVNNWQSWGPCRVVDAFSFKPPEIDPNWRYTAS
VVPDVLERNLQSDYFVAEEGKVYGFLSSKIAHPFFAVEDGELVAYLEYFD
VEFDDFVPLEPLVVLEDPNTPLLLEKYAELVGMENNARVPKHTPTGWCSW
YHYFLDLTWEETLKNLKLAKNFPFEVFQIDDAYEKDIGDWLVTRGDFPSV
EEMAKVIAENGFIPGIWTAPFSVSETSDVFNEHPDWVVKENGEPKMAYRN
WNKKIYALDLSKDEVLNWLFDLFSSLRKMGYRYFKIDFLFAGAVPGERKK
NITPIQAFRKGIETIRKAVGEDSFILGCGSPLLPAVGCVDGMRIGPATAP
FWGEHIEDNGAPAARWALRNAITRYFMHDRFWLNDPDCLILREEKTDLTQ
KEKELYSYTCGVLDNMIIESDDLSLVRDHGKKVLKETLELLGGRPRVQNI
MSEDLRYEIVSSGTLSGNVKIVVDLNSREYHLEKE |
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| Ligand ID | FEQ |
| InChI | InChI=1S/C13H13FN2O8/c14-11-10(3-6(5-17)12(18)13(11)19)24-9-2-1-7(15(20)21)4-8(9)16(22)23/h1-4,10-13,17-19H,5H2/t10-,11-,12-,13+/m0/s1 |
| InChIKey | WVAYSDIDYBKDLD-ZDEQEGDKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C=C(C(C(C2F)O)O)CO | | CACTVS 3.385 | OCC1=C[C@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@H]1O | | CACTVS 3.385 | OCC1=C[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.6 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2C=C([C@@H]([C@@H]([C@H]2F)O)O)CO |
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| Formula | C13 H13 F N2 O8 |
| Name | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6gwf Chain A Residue 603
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| Enzyme Commision number |
3.2.1.22: alpha-galactosidase. |
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