Structure of PDB 2j47 Chain A Binding Site BS01

Receptor Information
>2j47 Chain A (length=572) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDYQLNGGEEANPHAVKVLKELLSGGMLISIGEKG
DKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKD
GKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIY
GPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIK
WNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDE
KFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDR
VISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIA
KEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPS
AAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKYDKADFET
LQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVE
GRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDR
TFATVVKFFNQKFNAHLDATTD
Ligand information
Ligand IDGDV
InChIInChI=1S/C17H20N4O5/c1-9(23)18-13-15(25)14(24)12(8-22)21-7-11(20-16(13)21)17(26)19-10-5-3-2-4-6-10/h2-7,12-15,22,24-25H,8H2,1H3,(H2,18,19,23,26)/p+1/t12-,13-,14-,15-/m1/s1
InChIKeyWWSQBPPKQTUEDT-KBUPBQIOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)C(=O)Nc3ccccc3
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
OpenEye OEToolkits 1.5.0CC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)C(=O)Nc3ccccc3
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
ACDLabs 10.04O=C(c1c[n+]2c(n1)C(NC(=O)C)C(O)C(O)C2CO)Nc3ccccc3
FormulaC17 H21 N4 O5
Name(5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000103542861
PDB chain2j47 Chain A Residue 1590 [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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PDB2j47 Inhibition of O-Glcnacase by a Gluco-Configured Nagstatin and a Pugnac-Imidazole Hybrid Inhibitor
Resolution1.98 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 D243 Y282 W286 V314 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G122 K153 D229 D230 Y269 W273 V301 W324 N326 D331
Annotation score1
Binding affinityMOAD: Ki=3.9uM
PDBbind-CN: -logKd/Ki=5.41,Ki=3.9uM
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:2j47, PDBe:2j47, PDBj:2j47
PDBsum2j47
PubMed17057847
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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