Structure of PDB 2xj7 Chain A Binding Site BS01

Receptor Information
>2xj7 Chain A (length=639) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKK
GMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYA
LQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFY
GKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFV
WAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQK
QAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNP
SIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLG
PVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTW
KDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKA
FKEGNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKL
TAEMGEEVLKMVERNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVK
TATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMPLQVKANRVL
ISPVEIELDAIYPGENIQILSAGLQKAPVKFVFVLTIEK
Ligand information
Ligand IDGC2
InChIInChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1
InChIKeyIHKWXDCSAKJQKM-SRQGCSHVSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
CACTVS 3.352CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1CC(=O)NC1CN2CCC(C2C(C1O)O)O
OpenEye OEToolkits 1.6.1CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
ACDLabs 10.04O=C(NC2C(O)C(O)C1N(CCC1O)C2)C
FormulaC10 H18 N2 O4
Name6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE;
N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE
ChEMBLCHEMBL1232979
DrugBank
ZINCZINC000013547934
PDB chain2xj7 Chain A Residue 1000 [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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PDB2xj7 Inhibition of O-Glcnacase Using a Potent and Cell-Permeable Inhibitor Does not Induce Insulin Resistance in 3T3-L1 Adipocytes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 D243 Y282 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G132 K163 D239 D240 Y279 W334 N336 D341
Annotation score1
Binding affinityMOAD: Kd=246nM
PDBbind-CN: -logKd/Ki=6.66,Ki=220nM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
Gene Ontology
Molecular Function
GO:0015929 hexosaminidase activity
GO:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
GO:0102571 [protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine/L-threonine O-N-acetyl-alpha-D-glucosaminase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006517 protein deglycosylation
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xj7, PDBe:2xj7, PDBj:2xj7
PDBsum2xj7
PubMed20851343
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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