Structure of PDB 1jak Chain A Binding Site BS02

Receptor Information
>1jak Chain A (length=499) Species: 1922 (Streptomyces plicatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDY
LADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITA
RKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAM
LDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLAT
YGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALAS
YAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRY
LHIGGDEAHSTPKADFVAFMKRVQPIVAKYGKTVVGWHQLAGAEPVEGAL
VQYWGLDRTGDAEKAEVAEAARNGTGLILSPADRTYLDMKYTKDTPLGLS
WAGYVEVQRSYDWDPAGYLPGAPADAVRGVEAPLWTETLSDPDQLDYMAF
PRLPGVAELGWSPASTHDWDTYKVRLAAQAPYWEAAGIDFYRSPQVPWT
Ligand information
Ligand IDIFG
InChIInChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m1/s1
InChIKeyIWVRQJNSUOIUFV-VGRMVHKJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(CN1)CO)O)O
ACDLabs 10.04O=C(NC1NCC(CO)C(O)C1O)C
CACTVS 3.341CC(=O)N[C@H]1NC[C@H](CO)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)CO)O)O
CACTVS 3.341CC(=O)N[CH]1NC[CH](CO)[CH](O)[CH]1O
FormulaC8 H16 N2 O4
Name(2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
ChEMBL
DrugBankDB03861
ZINC
PDB chain1jak Chain A Residue 601 [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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PDB1jak Biochemical and structural assessment of the 1-N-azasugar GalNAc-isofagomine as a potent family 20 beta-N-acetylhexosaminidase inhibitor.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R162 D313 E314 W344 W361 Y393 D395 W408 W442 E444
Binding residue
(residue number reindexed from 1)		R155 D306 E307 W337 W354 Y386 D388 W401 W435 E437
Annotation score1
Binding affinityMOAD: Ki=2.7uM
PDBbind-CN: -logKd/Ki=5.57,Ki=2.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) D313 E314
Catalytic site (residue number reindexed from 1) D306 E307
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030203 glycosaminoglycan metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jak, PDBe:1jak, PDBj:1jak
PDBsum1jak
PubMed11522797
UniProtO85361

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