Structure of PDB 8r56 Chain A Binding Site BS01 |
| >8r56 Chain A (length=672) Species: 592022 (Priestia megaterium DSM 319)
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TKGVNVEILQDGFEVALNGVVLLQHTIQKPMLFVGHGEETIEMYRGNFDI
KDYVTERTALRYANVEEMEGAYKIDLSNLKNGDTMLSLIVKEEENRLKVE
YQKNDANINRFWLRVAADKQEKVYGCGEQLSHFNMRGKNFPLWTSEPGVG
RNKQTYVTWQADVVDKAGGDYYNTNFPQPTYVSSKKYYCHVETTAYADFD
FRNEAFHELQVWEVPKYMLFETADTYLELVEKITGLFGRQPELPEWVYNG
VVLGIQGGTDVVEQKLEKVLAKGMKVSGVWCQDWQGKRITSFGKRLMWNW
KWNESEYPELDKKIAEWKENDIRFLGYINPYVAIEGDLYKEAEDKGYLAL
NTEGNTYLVDFGEFYCGVVDFTNEEATEWYKQVIKENMIDFGLDGWMADF
GEYLPTDVVLKNRIDAKIMHNAWPTMWAKVNYEAVSEAGKLGEIVYFMRA
GYTGIQKYCTLLWGGDQSVDWSLDDGLASVIPAALSSGMIGCGLHHSDIG
GYTSLHGNKRSKELLMRWAEMGAFTPMMRTHEGNRPDDCFQFDGDEETLE
HLARMSNVYVTMAPYIKSLVEENARRGIPVQRPLFMHYEEDEKTYDIQYQ
YLFGEDVLVAPVHQENQTEWEVYLPEDQWVHVWSGEAYTGGSVTVQAPLG
YPPVFYRKKSIWSELFSKLIHI |
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| Ligand ID | Y2W |
| InChI | InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1 |
| InChIKey | UVCDOBMNOOKYMK-PJEQPVAWSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CS(=O)(=O)O)N | | CACTVS 3.385 | N[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C[S](O)(=O)=O | | OpenEye OEToolkits 2.0.7 | C1C(C(C(C(C1O)O)O)CS(=O)(=O)O)N | | CACTVS 3.385 | N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C[S](O)(=O)=O |
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| Formula | C7 H15 N O6 S |
| Name | [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8r56 Chain A Residue 701
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