Structure of PDB 2xm2 Chain A Binding Site BS01

Receptor Information
>2xm2 Chain A (length=635) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKMLISIG
EKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQL
LKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNT
YIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQ
DIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNY
IDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWT
GDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDT
TIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTI
LPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNY
DKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGE
EVLKMVERNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVI
KPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKANRVLISPEI
ELDAIYPGENIQINSAGLQKAPVKFVRFFVLTIEK
Ligand information
Ligand IDLOG
InChIInChI=1S/C8H14N2O6/c1-3(12)9-5-7(14)6(13)4(2-11)16-8(5)10-15/h4-7,11,13-15H,2H2,1H3,(H,9,12)/b10-8-/t4-,5-,6-,7-/m1/s1
InChIKeyNJBKCLCEXIDHDR-OANDGCGGSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=NO
ACDLabs 10.04O=C(NC1C(=N\O)\OC(CO)C(O)C1O)C
OpenEye OEToolkits 1.6.1CC(=O)N[C@@H]\1[C@H]([C@@H]([C@H](O/C1=N\O)CO)O)O
CACTVS 3.352CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](CO)OC\1=N\O
OpenEye OEToolkits 1.6.1CC(=O)NC1C(C(C(OC1=NO)CO)O)O
FormulaC8 H14 N2 O6
NameN-acetylglucosaminono-1,5-lactone (Z)-oxime;
LOGNAC
ChEMBLCHEMBL402605
DrugBank
ZINCZINC000005167376
PDB chain2xm2 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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PDB2xm2 Inhibition of a Bacterial O-Glcnacase Homologue by Lactone and Lactam Derivatives: Structural, Kinetic and Thermodynamic Analyses.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 D243 Y282 V314 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G125 K156 D232 D233 Y272 V304 W327 N329 D334
Annotation score2
Binding affinityMOAD: Ki=24uM
PDBbind-CN: -logKd/Ki=4.62,Ki=24uM
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:2xm2, PDBe:2xm2, PDBj:2xm2
PDBsum2xm2
PubMed20689974
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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