Structure of PDB 7mfl Chain A Binding Site BS05

Receptor Information
>7mfl Chain A (length=885) Species: 195103 (Clostridium perfringens ATCC 13124) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIY
ELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTID
NVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEVKKIATSNFSET
PWATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNG
NDVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKM
PETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMN
GVNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGF
GGPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEA
QTISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNF
YGVDPFHEGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNK
LEGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAA
PEKLATEIPKALANSEHMVGIGITPEAINTNPLAYELLFDMAWTRDQINF
RTWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARP
GFGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADIL
KQLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPE
FLIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDY
SNRQWSGLTEDYYYARWEKWINGLQAELDGGAKAPNIDWFKMEYDWVNKK
SDTDKLYPTEASNENLGELAKIAMESYSVTNMDKI
Ligand information
Ligand IDZ8V
InChIInChI=1S/C9H18N2O5/c1-4(14)10-7-5(2-12)11-6(3-13)8(15)9(7)16/h5-9,11-13,15-16H,2-3H2,1H3,(H,10,14)/t5-,6+,7-,8+,9+/m0/s1
InChIKeyGYKHMAHAJKZLAT-KVEIKIFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC1C(NC(C(C1O)O)CO)CO
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)N[CH]1CO
ACDLabs 12.01OC1C(O)C(NC(C)=O)C(CO)NC1CO
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N[C@H]1CO
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@@H](N[C@@H]([C@H]([C@@H]1O)O)CO)CO
FormulaC9 H18 N2 O5
NameN-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain7mfl Chain A Residue 1009 [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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PDB7mfl Iminosugar C-Glycosides Work as Pharmacological Chaperones of NAGLU, a Glycosidase Involved in MPS IIIB Rare Disease*.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C301 Y305 W366 H482 W517 L540 E601 Q664 Y825
Binding residue
(residue number reindexed from 1)		C276 Y280 W341 H457 W492 L515 E576 Q639 Y800
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links