Structure of PDB 6fwi Chain A Binding Site BS01

Receptor Information
>6fwi Chain A (length=343) Species: 657309 (Bacteroides xylanisolvens XB1A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTELDYDTFCFYYDWYGSEAIDGQYRHWAHAIAPDPNGQNPGTIPGTQES
IASNFYPQLGRYSSSDPNILTKHMDMFVMARTGVLALTWWNEQDETEAKR
IGLILDAADKKKIKVCFHLEPYPSRNVQNLRENIVKLITRYGNHPAFYRK
DGKPLFFIYDSYLIEPSEWEKLLSPGGSITIRNTAYDALMIGLWTSSPTV
QRPFILNAHFDGFYTYFAATGFTYGSTPTNWVSMQKWAKENGKIFIPSVG
PGYIDTRIRPWNGSVIRTRTDGQYYDAMYRKAIEAGVSAISITSFNEWHE
GSQIEPAVPYTSSEFTYLDYENREPDYYLTRTAYWVGKFRESK
Ligand information
Ligand IDE9K
InChIInChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1
InChIKeyJACJTGDBUDQHPY-NYMZXIIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C(C(C(C2C1N2)O)O)CO
CACTVS 3.385OC[C@H]1C[C@H]2N[C@H]2[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1N2)O)O)CO
FormulaC7 H13 N O3
Name(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
ChEMBL
DrugBank
ZINC
PDB chain6fwi Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fwi An Epoxide Intermediate in Glycosidase Catalysis.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		Y46 W126 H154 E156 Y195 Y252 E333 E336
Binding residue
(residue number reindexed from 1)		Y13 W90 H118 E120 Y159 Y216 E297 E300
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004559 alpha-mannosidase activity
GO:0016787 hydrolase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6fwi, PDBe:6fwi, PDBj:6fwi
PDBsum6fwi
PubMed32490192
UniProtD6D1V7

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