Structure of PDB 5m1i Chain A Binding Site BS01 |
| >5m1i Chain A (length=539) Species: 2336 (Thermotoga maritima)
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HSSGLVPRGSHMASMEIFGKTFREGRFVLKEKNFTVEFAVEKIHLGWKIS
GRVKGSPGRLEVLRTKAPEKVLVNNWQSWGPCRVVDAFSFKPPEIDPNWR
YTASVVPDVLERNLQSDYFVAEEGKVYGFLSSKIAHPFFAVEDGELVAYL
EYFDVEFDDFVPLEPLVVLEDPNTPLLLEKYAELVGMENNARVPKHTPTG
WCSWYHYFLDLTWEETLKNLKLAKNFPFEVFQIDDAYEKDIGDWLVTRGD
FPSVEEMAKVIAENGFIPGIWTAPFSVSETSDVFNEHPDWVVKENGEPKM
AYRNWNKKIYALDLSKDEVLNWLFDLFSSLRKMGYRYFKIDFLFAGAVPG
ERKKNITPIQAFRKGIETIRKAVGEDSFILGCGSPLLPAVGCVDGMRIGP
DTAPFWGEHIEDNGAPAARWALRNAITRYFMHDRFWLNDPDCLILREEKT
DLTQKEKELYSYTCGVLDNMIIESDDLSLVRDHGKKVLKETLELLGGRPR
VQNIMSEDLRYEIVSSGTLSGNVKIVVDLNSREYHLEKE |
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| Ligand ID | 7D8 |
| InChI | InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1 |
| InChIKey | QSRAFSPBHBMPLO-TXXZRHAASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | C1C2CC2(C(C(C1F)O)O)CO | | OpenEye OEToolkits 2.0.6 | C1[C@H]2C[C@]2([C@@H]([C@@H]([C@H]1F)O)O)CO | | CACTVS 3.385 | OC[C]12C[CH]1C[CH](F)[CH](O)[CH]2O | | CACTVS 3.385 | OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O |
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| Formula | C8 H13 F O3 |
| Name | (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905431
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| PDB chain | 5m1i Chain A Residue 607
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| Catalytic site (original residue number in PDB) |
V26 |
| Catalytic site (residue number reindexed from 1) |
V40 |
| Enzyme Commision number |
3.2.1.22: alpha-galactosidase. |
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