Structure of PDB 5m12 Chain A Binding Site BS02 |
| >5m12 Chain A (length=534) Species: 2336 (Thermotoga maritima)
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VPRGSHMASMEIFGKTFREGRFVLKEKNFTVEFAVEKIHLGWKISGRVKG
SPGRLEVLRTKAPEKVLVNNWQSWGPCRVVDAFSFKPPEIDPNWRYTASV
VPDVLERNLQSDYFVAEEGKVYGFLSSKIAHPFFAVEDGELVAYLEYFDV
EFDDFVPLEPLVVLEDPNTPLLLEKYAELVGMENNARVPKHTPTGWCSWY
HYFLDLTWEETLKNLKLAKNFPFEVFQIDDAYEKDIGDWLVTRGDFPSVE
EMAKVIAENGFIPGIWTAPFSVSETSDVFNEHPDWVVKENGEPKMAYRNW
NKKIYALDLSKDEVLNWLFDLFSSLRKMGYRYFKIDFLFAGAVPGERKKN
ITPIQAFRKGIETIRKAVGEDSFILGCGSPLLPAVGCVDGMRIGPDTAPF
WGEHIEDNGAPAARWALRNAITRYFMHDRFWLNDPDCLILREEKTDLTQK
EKELYSYTCGVLDNMIIESDDLSLVRDHGKKVLKETLELLGGRPRVQNIM
SEDLRYEIVSSGTLSGNVKIVVDLNSREYHLEKE |
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| Ligand ID | 7D0 |
| InChI | InChI=1S/C14H16F2O5/c15-6-1-7(16)3-8(2-6)21-12-9-4-14(9,5-17)13(20)11(19)10(12)18/h1-3,9-13,17-20H,4-5H2/t9-,10-,11-,12+,13-,14+/m1/s1 |
| InChIKey | OELVGHAKNLUBRS-HUXGKSLCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O | | CACTVS 3.385 | OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O | | OpenEye OEToolkits 2.0.6 | c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)O)O)CO | | OpenEye OEToolkits 2.0.6 | c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]([C@@H]([C@H]2O)O)O)CO |
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| Formula | C14 H16 F2 O5 |
| Name | (1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000584905418
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| PDB chain | 5m12 Chain A Residue 604
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| Catalytic site (original residue number in PDB) |
V26 |
| Catalytic site (residue number reindexed from 1) |
V35 |
| Enzyme Commision number |
3.2.1.22: alpha-galactosidase. |
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